1-(2-adamantylideneamino)-3-(4-propan-2-ylphenyl)thiourea

C20H27N3S — CID 18267005

IUPAC1-(2-adamantylideneamino)-3-(4-propan-2-ylphenyl)thiourea
SMILESCC(C)c1ccc(NC(=S)NN=C2C3CC4CC(C3)CC2C4)cc1
InChIInChI=1S/C20H27N3S/c1-12(2)15-3-5-18(6-4-15)21-20(24)23-22-19-16-8-13-7-14(10-16)11-17(19)9-13/h3-6,12-14,16-17H,7-11H2,1-2H3,(H2,21,23,24)/b22-19-
InChIKeyZZEGFURNOVJJRK-QOCHGBHMSA-N
MW341.52 g/mol
LogP4.91
Rot. Bonds3

About 1-(2-adamantylideneamino)-3-(4-propan-2-ylphenyl)thiourea

1-(2-adamantylideneamino)-3-(4-propan-2-ylphenyl)thiourea (PubChem CID 18267005) has the molecular formula C20H27N3S and a molecular weight of 341.52 g/mol. Its IUPAC name is 1-(2-adamantylideneamino)-3-(4-propan-2-ylphenyl)thiourea.

Molecular Properties

Compound Name1-(2-adamantylideneamino)-3-(4-propan-2-ylphenyl)thiourea
PubChem CID18267005
Molecular FormulaC20H27N3S
Molecular Weight341.52 g/mol
Exact Mass341.19
IUPAC Name1-(2-adamantylideneamino)-3-(4-propan-2-ylphenyl)thiourea
SMILESCC(C)c1ccc(NC(=S)NN=C2C3CC4CC(C3)CC2C4)cc1
InChIInChI=1S/C20H27N3S/c1-12(2)15-3-5-18(6-4-15)21-20(24)23-22-19-16-8-13-7-14(10-16)11-17(19)9-13/h3-6,12-14,16-17H,7-11H2,1-2H3,(H2,21,23,24)/b22-19-
InChIKeyZZEGFURNOVJJRK-QOCHGBHMSA-N
XLogP4.91
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.52
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(2-adamantylideneamino)-3-(4-propan-2-ylphenyl)thiourea 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)-(2-methylcyclohexylidene)amino]-3-(4-propan-2-ylphenyl)thiourea
CID 74766382
1-(pentan-3-ylideneamino)-3-(4-propan-2-ylphenyl)thiourea
CID 18225939
1-(heptan-4-ylideneamino)-3-(4-propan-2-ylphenyl)thiourea
CID 3475396
1-(benzhydrylideneamino)-3-(4-propan-2-ylphenyl)thiourea
CID 4236190
1-(2-bicyclo[2.2.1]heptanyl)-3-(4-propan-2-ylphenyl)thiourea
CID 2809355
1-[(Z)-1-(4-chlorophenyl)ethylideneamino]-3-(4-propan-2-ylphenyl)thiourea
CID 7965673
1-(4-hydroxycyclohexyl)-3-(4-propan-2-ylphenyl)thiourea
CID 8627679
1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-(4-propan-2-ylphenyl)thiourea
CID 135487591
O-methyl N-(4-propan-2-ylphenyl)carbamothioate
CID 2803934
1-(2,6-dimethylphenyl)-3-(4-propan-2-ylphenyl)thiourea
CID 699953
N-(2-adamantylideneamino)-2-methylbutanamide
CID 75363503
1-(2-methylprop-2-enyl)-3-[(4-propan-2-ylphenyl)carbamothioylamino]thiourea
CID 8619092

Frequently Asked Questions

What is the IUPAC name of 1-(2-adamantylideneamino)-3-(4-propan-2-ylphenyl)thiourea?
The IUPAC name of 1-(2-adamantylideneamino)-3-(4-propan-2-ylphenyl)thiourea (CID 18267005) is 1-(2-adamantylideneamino)-3-(4-propan-2-ylphenyl)thiourea.
What is the SMILES notation for 1-(2-adamantylideneamino)-3-(4-propan-2-ylphenyl)thiourea?
The canonical SMILES for 1-(2-adamantylideneamino)-3-(4-propan-2-ylphenyl)thiourea is CC(C)c1ccc(NC(=S)NN=C2C3CC4CC(C3)CC2C4)cc1.
What is the InChIKey of 1-(2-adamantylideneamino)-3-(4-propan-2-ylphenyl)thiourea?
The InChIKey is ZZEGFURNOVJJRK-QOCHGBHMSA-N. The full InChI is InChI=1S/C20H27N3S/c1-12(2)15-3-5-18(6-4-15)21-20(24)23-22-19-16-8-13-7-14(10-16)11-17(19)9-13/h3-6,12-14,16-17H,7-11H2,1-2H3,(H2,21,23,24)/b22-19-.
What are the key properties of 1-(2-adamantylideneamino)-3-(4-propan-2-ylphenyl)thiourea?
1-(2-adamantylideneamino)-3-(4-propan-2-ylphenyl)thiourea has a molecular weight of 341.52 g/mol, XLogP of 4.91, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-adamantylideneamino)-3-(4-propan-2-ylphenyl)thiourea is sourced from PubChem (CID 18267005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).