1-[2-(dimethylamino)ethyl]-3-[(E)-[(3E)-3-[[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2-pyridinyl]hydrazinylidene]butan-2-ylidene]amino]thiourea

C24H34N8S — CID 73212982

IUPAC1-[2-(dimethylamino)ethyl]-3-[(E)-[(3E)-3-[[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2-pyridinyl]hydrazinylidene]butan-2-ylidene]amino]thiourea
SMILESCC(=N\NC(=S)NCCN(C)C)/C(C)=N/Nc1ccc(/C=C/c2ccc(N(C)C)cc2)cn1
InChIInChI=1S/C24H34N8S/c1-18(19(2)28-30-24(33)25-15-16-31(3)4)27-29-23-14-11-21(17-26-23)8-7-20-9-12-22(13-10-20)32(5)6/h7-14,17H,15-16H2,1-6H3,(H,26,29)(H2,25,30,33)/b8-7+,27-18+,28-19+
InChIKeyNPPTVXLQGIVQJL-ACJYFLHASA-N
MW466.66 g/mol
LogP3.51
Rot. Bonds10

About 1-[2-(dimethylamino)ethyl]-3-[(E)-[(3E)-3-[[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2-pyridinyl]hydrazinylidene]butan-2-ylidene]amino]thiourea

1-[2-(dimethylamino)ethyl]-3-[(E)-[(3E)-3-[[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2-pyridinyl]hydrazinylidene]butan-2-ylidene]amino]thiourea (PubChem CID 73212982) has the molecular formula C24H34N8S and a molecular weight of 466.66 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-3-[(E)-[(3E)-3-[[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2-pyridinyl]hydrazinylidene]butan-2-ylidene]amino]thiourea.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-3-[(E)-[(3E)-3-[[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2-pyridinyl]hydrazinylidene]butan-2-ylidene]amino]thiourea
PubChem CID73212982
Molecular FormulaC24H34N8S
Molecular Weight466.66 g/mol
Exact Mass466.26
IUPAC Name1-[2-(dimethylamino)ethyl]-3-[(E)-[(3E)-3-[[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2-pyridinyl]hydrazinylidene]butan-2-ylidene]amino]thiourea
SMILESCC(=N\NC(=S)NCCN(C)C)/C(C)=N/Nc1ccc(/C=C/c2ccc(N(C)C)cc2)cn1
InChIInChI=1S/C24H34N8S/c1-18(19(2)28-30-24(33)25-15-16-31(3)4)27-29-23-14-11-21(17-26-23)8-7-20-9-12-22(13-10-20)32(5)6/h7-14,17H,15-16H2,1-6H3,(H,26,29)(H2,25,30,33)/b8-7+,27-18+,28-19+
InChIKeyNPPTVXLQGIVQJL-ACJYFLHASA-N
XLogP3.51
TPSA80.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.66
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[2-(dimethylamino)ethyl]-3-[3-(methylcarbamothioylhydrazinylidene)butan-2-ylideneamino]thiourea
CID 75180990
1-[(E)-[(1E)-1-[4-(dimethylamino)phenyl]-1-(2,2,2-trifluoroethylcarbamothioylhydrazinylidene)propan-2-ylidene]amino]-3-(2,2,2-trifluoroethyl)thiourea
CID 142539582
4-[2-(6-iodo-3-pyridinyl)ethenyl]-N,N-dimethylaniline
CID 72771992
4-[(Z)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]ethenyl]-N,N-dimethylaniline
CID 92530704
1-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-ethylthiourea
CID 7728669
1-[[4-(dimethylamino)phenyl]methylideneamino]-3-dodecylthiourea
CID 3978201
4-[(E)-2-[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyrazin-2-yl]ethenyl]-N,N-dimethylaniline
CID 50936651
3-[4-(dimethylamino)phenyl]prop-2-en-1-ol
CID 53395716
1-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-3-(furan-2-ylmethyl)thiourea
CID 5410275
4-[(1E,4E)-5-[4-(dimethylamino)phenyl]penta-1,4-dienyl]-N,N-dimethylaniline
CID 58612965
4-N-[4-[(E)-2-[4-[(E)-2-[4-[4-(dimethylamino)-N-[4-(dimethylamino)phenyl]anilino]phenyl]ethenyl]phenyl]ethenyl]phenyl]-4-N-[4-(dimethylamino)phenyl]-1-N,1-N-dimethylbenzene-1,4-diamine
CID 166784252
3-[4-(dimethylamino)phenyl]prop-2-enethioamide
CID 71356638

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-3-[(E)-[(3E)-3-[[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2-pyridinyl]hydrazinylidene]butan-2-ylidene]amino]thiourea?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-3-[(E)-[(3E)-3-[[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2-pyridinyl]hydrazinylidene]butan-2-ylidene]amino]thiourea (CID 73212982) is 1-[2-(dimethylamino)ethyl]-3-[(E)-[(3E)-3-[[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2-pyridinyl]hydrazinylidene]butan-2-ylidene]amino]thiourea.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-3-[(E)-[(3E)-3-[[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2-pyridinyl]hydrazinylidene]butan-2-ylidene]amino]thiourea?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-3-[(E)-[(3E)-3-[[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2-pyridinyl]hydrazinylidene]butan-2-ylidene]amino]thiourea is CC(=N\NC(=S)NCCN(C)C)/C(C)=N/Nc1ccc(/C=C/c2ccc(N(C)C)cc2)cn1.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-3-[(E)-[(3E)-3-[[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2-pyridinyl]hydrazinylidene]butan-2-ylidene]amino]thiourea?
The InChIKey is NPPTVXLQGIVQJL-ACJYFLHASA-N. The full InChI is InChI=1S/C24H34N8S/c1-18(19(2)28-30-24(33)25-15-16-31(3)4)27-29-23-14-11-21(17-26-23)8-7-20-9-12-22(13-10-20)32(5)6/h7-14,17H,15-16H2,1-6H3,(H,26,29)(H2,25,30,33)/b8-7+,27-18+,28-19+.
What are the key properties of 1-[2-(dimethylamino)ethyl]-3-[(E)-[(3E)-3-[[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2-pyridinyl]hydrazinylidene]butan-2-ylidene]amino]thiourea?
1-[2-(dimethylamino)ethyl]-3-[(E)-[(3E)-3-[[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2-pyridinyl]hydrazinylidene]butan-2-ylidene]amino]thiourea has a molecular weight of 466.66 g/mol, XLogP of 3.51, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-3-[(E)-[(3E)-3-[[5-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2-pyridinyl]hydrazinylidene]butan-2-ylidene]amino]thiourea is sourced from PubChem (CID 73212982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).