1-[[4-[benzyl(ethyl)amino]phenyl]methylideneamino]-3-prop-2-enylthiourea

C20H24N4S — CID 2382134

IUPAC1-[[4-[benzyl(ethyl)amino]phenyl]methylideneamino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NN=Cc1ccc(N(CC)Cc2ccccc2)cc1
InChIInChI=1S/C20H24N4S/c1-3-14-21-20(25)23-22-15-17-10-12-19(13-11-17)24(4-2)16-18-8-6-5-7-9-18/h3,5-13,15H,1,4,14,16H2,2H3,(H2,21,23,25)
InChIKeyQYPSFPTUCHKUAX-UHFFFAOYSA-N
MW352.51 g/mol
LogP3.70
Rot. Bonds8

About 1-[[4-[benzyl(ethyl)amino]phenyl]methylideneamino]-3-prop-2-enylthiourea

1-[[4-[benzyl(ethyl)amino]phenyl]methylideneamino]-3-prop-2-enylthiourea (PubChem CID 2382134) has the molecular formula C20H24N4S and a molecular weight of 352.51 g/mol. Its IUPAC name is 1-[[4-[benzyl(ethyl)amino]phenyl]methylideneamino]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[[4-[benzyl(ethyl)amino]phenyl]methylideneamino]-3-prop-2-enylthiourea
PubChem CID2382134
Molecular FormulaC20H24N4S
Molecular Weight352.51 g/mol
Exact Mass352.17
IUPAC Name1-[[4-[benzyl(ethyl)amino]phenyl]methylideneamino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NN=Cc1ccc(N(CC)Cc2ccccc2)cc1
InChIInChI=1S/C20H24N4S/c1-3-14-21-20(25)23-22-15-17-10-12-19(13-11-17)24(4-2)16-18-8-6-5-7-9-18/h3,5-13,15H,1,4,14,16H2,2H3,(H2,21,23,25)
InChIKeyQYPSFPTUCHKUAX-UHFFFAOYSA-N
XLogP3.70
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.51
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-benzyl-3-[(Z)-[4-(diethylamino)phenyl]methylideneamino]thiourea
CID 5410280
[(E)-[4-[benzyl(ethyl)amino]phenyl]methylideneamino]thiourea
CID 6902327
N-[(Z)-[4-[benzyl(ethyl)amino]phenyl]methylideneamino]-2-phenylacetamide
CID 110515251
methyl N-[[4-[benzyl(ethyl)amino]phenyl]methylideneamino]carbamate
CID 2361352
1-[(E)-[4-(diethylamino)phenyl]methylideneamino]-3-ethylthiourea
CID 7728670
1,3-bis[[4-(diethylamino)phenyl]methylideneamino]thiourea
CID 5125504
N-[(E)-[4-[benzyl(ethyl)amino]phenyl]methylideneamino]-4-(diethylamino)benzamide
CID 6900909
N-benzyl-4-[(benzylhydrazinylidene)methyl]-N-ethylaniline
CID 110839639
N-[[4-[benzyl(ethyl)amino]phenyl]methylidene]hydroxylamine
CID 2394003
4-[(E)-(prop-2-enylcarbamothioylhydrazinylidene)methyl]benzoic acid
CID 6868487
1-[(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-3-prop-2-enylthiourea
CID 5142065
N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-2-phenylacetamide
CID 5404499

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[benzyl(ethyl)amino]phenyl]methylideneamino]-3-prop-2-enylthiourea?
The IUPAC name of 1-[[4-[benzyl(ethyl)amino]phenyl]methylideneamino]-3-prop-2-enylthiourea (CID 2382134) is 1-[[4-[benzyl(ethyl)amino]phenyl]methylideneamino]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[[4-[benzyl(ethyl)amino]phenyl]methylideneamino]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[[4-[benzyl(ethyl)amino]phenyl]methylideneamino]-3-prop-2-enylthiourea is C=CCNC(=S)NN=Cc1ccc(N(CC)Cc2ccccc2)cc1.
What is the InChIKey of 1-[[4-[benzyl(ethyl)amino]phenyl]methylideneamino]-3-prop-2-enylthiourea?
The InChIKey is QYPSFPTUCHKUAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4S/c1-3-14-21-20(25)23-22-15-17-10-12-19(13-11-17)24(4-2)16-18-8-6-5-7-9-18/h3,5-13,15H,1,4,14,16H2,2H3,(H2,21,23,25).
What are the key properties of 1-[[4-[benzyl(ethyl)amino]phenyl]methylideneamino]-3-prop-2-enylthiourea?
1-[[4-[benzyl(ethyl)amino]phenyl]methylideneamino]-3-prop-2-enylthiourea has a molecular weight of 352.51 g/mol, XLogP of 3.70, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[benzyl(ethyl)amino]phenyl]methylideneamino]-3-prop-2-enylthiourea is sourced from PubChem (CID 2382134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).