1,3-bis[[4-(diethylamino)phenyl]methylideneamino]thiourea

C23H32N6S — CID 5125504

IUPAC1,3-bis[[4-(diethylamino)phenyl]methylideneamino]thiourea
SMILESCCN(CC)c1ccc(C=NNC(=S)NN=Cc2ccc(N(CC)CC)cc2)cc1
InChIInChI=1S/C23H32N6S/c1-5-28(6-2)21-13-9-19(10-14-21)17-24-26-23(30)27-25-18-20-11-15-22(16-12-20)29(7-3)8-4/h9-18H,5-8H2,1-4H3,(H2,26,27,30)
InChIKeyVUDOPSLDLNMJFU-UHFFFAOYSA-N
MW424.62 g/mol
LogP4.21
Rot. Bonds10

About 1,3-bis[[4-(diethylamino)phenyl]methylideneamino]thiourea

1,3-bis[[4-(diethylamino)phenyl]methylideneamino]thiourea (PubChem CID 5125504) has the molecular formula C23H32N6S and a molecular weight of 424.62 g/mol. Its IUPAC name is 1,3-bis[[4-(diethylamino)phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name1,3-bis[[4-(diethylamino)phenyl]methylideneamino]thiourea
PubChem CID5125504
Molecular FormulaC23H32N6S
Molecular Weight424.62 g/mol
Exact Mass424.24
IUPAC Name1,3-bis[[4-(diethylamino)phenyl]methylideneamino]thiourea
SMILESCCN(CC)c1ccc(C=NNC(=S)NN=Cc2ccc(N(CC)CC)cc2)cc1
InChIInChI=1S/C23H32N6S/c1-5-28(6-2)21-13-9-19(10-14-21)17-24-26-23(30)27-25-18-20-11-15-22(16-12-20)29(7-3)8-4/h9-18H,5-8H2,1-4H3,(H2,26,27,30)
InChIKeyVUDOPSLDLNMJFU-UHFFFAOYSA-N
XLogP4.21
TPSA55.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.62
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-[(E)-[4-(diethylamino)phenyl]methylideneamino]-3-ethylthiourea
CID 7728670
1-benzyl-3-[(Z)-[4-(diethylamino)phenyl]methylideneamino]thiourea
CID 5410280
1,3-bis[(E)-[4-(diethylamino)phenyl]methylideneamino]urea
CID 5335044
ethyl N-[(E)-[4-(diethylamino)phenyl]methylideneamino]carbamate
CID 6861626
1-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-ethylthiourea
CID 7728669
1-[[4-[benzyl(ethyl)amino]phenyl]methylideneamino]-3-prop-2-enylthiourea
CID 2382134
1-[(E)-[4-[butyl(ethyl)amino]phenyl]methylideneamino]-3-(4-propan-2-ylphenyl)thiourea
CID 92879088
4-N-[(E)-[4-(diethylamino)phenyl]methylideneamino]benzene-1,4-dicarboxamide
CID 164880526
N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-4-hydroxybenzamide
CID 5410903
N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-2-phenylacetamide
CID 5404499
[2-[(2E)-2-[[4-(diethylamino)phenyl]methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium chloride
CID 54599008
N-[[4-(diethylamino)phenyl]methylideneamino]octanamide
CID 3333467

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[[4-(diethylamino)phenyl]methylideneamino]thiourea?
The IUPAC name of 1,3-bis[[4-(diethylamino)phenyl]methylideneamino]thiourea (CID 5125504) is 1,3-bis[[4-(diethylamino)phenyl]methylideneamino]thiourea.
What is the SMILES notation for 1,3-bis[[4-(diethylamino)phenyl]methylideneamino]thiourea?
The canonical SMILES for 1,3-bis[[4-(diethylamino)phenyl]methylideneamino]thiourea is CCN(CC)c1ccc(C=NNC(=S)NN=Cc2ccc(N(CC)CC)cc2)cc1.
What is the InChIKey of 1,3-bis[[4-(diethylamino)phenyl]methylideneamino]thiourea?
The InChIKey is VUDOPSLDLNMJFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6S/c1-5-28(6-2)21-13-9-19(10-14-21)17-24-26-23(30)27-25-18-20-11-15-22(16-12-20)29(7-3)8-4/h9-18H,5-8H2,1-4H3,(H2,26,27,30).
What are the key properties of 1,3-bis[[4-(diethylamino)phenyl]methylideneamino]thiourea?
1,3-bis[[4-(diethylamino)phenyl]methylideneamino]thiourea has a molecular weight of 424.62 g/mol, XLogP of 4.21, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[[4-(diethylamino)phenyl]methylideneamino]thiourea is sourced from PubChem (CID 5125504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).