1-[(1-benzyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]-3-phenylthiourea

C23H27N5S — CID 3436782

IUPAC1-[(1-benzyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]-3-phenylthiourea
SMILESS=C(NN=C1C2CN3CCN(C2)CC1(Cc1ccccc1)C3)Nc1ccccc1
InChIInChI=1S/C23H27N5S/c29-22(24-20-9-5-2-6-10-20)26-25-21-19-14-27-11-12-28(15-19)17-23(21,16-27)13-18-7-3-1-4-8-18/h1-10,19H,11-17H2,(H2,24,26,29)
InChIKeyVCTNOKWGKYQUJQ-UHFFFAOYSA-N
MW405.57 g/mol
LogP2.82
Rot. Bonds4

About 1-[(1-benzyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]-3-phenylthiourea

1-[(1-benzyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]-3-phenylthiourea (PubChem CID 3436782) has the molecular formula C23H27N5S and a molecular weight of 405.57 g/mol. Its IUPAC name is 1-[(1-benzyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(1-benzyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]-3-phenylthiourea
PubChem CID3436782
Molecular FormulaC23H27N5S
Molecular Weight405.57 g/mol
Exact Mass405.20
IUPAC Name1-[(1-benzyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]-3-phenylthiourea
SMILESS=C(NN=C1C2CN3CCN(C2)CC1(Cc1ccccc1)C3)Nc1ccccc1
InChIInChI=1S/C23H27N5S/c29-22(24-20-9-5-2-6-10-20)26-25-21-19-14-27-11-12-28(15-19)17-23(21,16-27)13-18-7-3-1-4-8-18/h1-10,19H,11-17H2,(H2,24,26,29)
InChIKeyVCTNOKWGKYQUJQ-UHFFFAOYSA-N
XLogP2.82
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.57
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

Analyze 1-[(1-benzyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]-3-phenylthiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(E)-(1-ethyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]-3-phenylthiourea
CID 6386368
1-[(Z)-(1-methyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]-3-phenylurea
CID 5378803
1-(2-methoxyphenyl)-3-[(Z)-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]thiourea
CID 6021261
4-fluoro-N-[(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]benzamide
CID 3675444
1-phenyl-3-[(Z)-3-phenylpropylideneamino]thiourea
CID 6231259
1-phenyl-3-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yl)thiourea
CID 881667
1-[(Z)-[(6R,7R)-6,7-diphenyl-4-piperidin-1-yl-2-bicyclo[2.2.2]octanylidene]amino]-3-phenylthiourea
CID 11398087
1-[(Z)-[(2Z)-1,2-bis(furan-2-yl)-2-(phenylcarbamothioylhydrazinylidene)ethylidene]amino]-3-phenylthiourea
CID 15682850
1-(4-benzylpiperazin-1-yl)-3-phenylthiourea
CID 154358323
N'-benzyl-N-phenylpyrrolidine-1-carboximidamide
CID 12889972
1-phenyl-3-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)amino]thiourea
CID 3698134
1-phenyl-3-[3-(phenylcarbamothioylhydrazinylidene)butan-2-ylideneamino]thiourea
CID 54406918

Frequently Asked Questions

What is the IUPAC name of 1-[(1-benzyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]-3-phenylthiourea?
The IUPAC name of 1-[(1-benzyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]-3-phenylthiourea (CID 3436782) is 1-[(1-benzyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]-3-phenylthiourea.
What is the SMILES notation for 1-[(1-benzyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]-3-phenylthiourea?
The canonical SMILES for 1-[(1-benzyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]-3-phenylthiourea is S=C(NN=C1C2CN3CCN(C2)CC1(Cc1ccccc1)C3)Nc1ccccc1.
What is the InChIKey of 1-[(1-benzyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]-3-phenylthiourea?
The InChIKey is VCTNOKWGKYQUJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5S/c29-22(24-20-9-5-2-6-10-20)26-25-21-19-14-27-11-12-28(15-19)17-23(21,16-27)13-18-7-3-1-4-8-18/h1-10,19H,11-17H2,(H2,24,26,29).
What are the key properties of 1-[(1-benzyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]-3-phenylthiourea?
1-[(1-benzyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]-3-phenylthiourea has a molecular weight of 405.57 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-benzyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]-3-phenylthiourea is sourced from PubChem (CID 3436782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).