1-[(4-tert-butylcyclohexylidene)amino]-3-(3-methoxyphenyl)thiourea

C18H27N3OS — CID 4172677

IUPAC1-[(4-tert-butylcyclohexylidene)amino]-3-(3-methoxyphenyl)thiourea
SMILESCOc1cccc(NC(=S)NN=C2CCC(C(C)(C)C)CC2)c1
InChIInChI=1S/C18H27N3OS/c1-18(2,3)13-8-10-14(11-9-13)20-21-17(23)19-15-6-5-7-16(12-15)22-4/h5-7,12-13H,8-11H2,1-4H3,(H2,19,21,23)/b20-14-
InChIKeyGEDXHXLJVUDZJO-ZHZULCJRSA-N
MW333.50 g/mol
LogP4.57
Rot. Bonds3

About 1-[(4-tert-butylcyclohexylidene)amino]-3-(3-methoxyphenyl)thiourea

1-[(4-tert-butylcyclohexylidene)amino]-3-(3-methoxyphenyl)thiourea (PubChem CID 4172677) has the molecular formula C18H27N3OS and a molecular weight of 333.50 g/mol. Its IUPAC name is 1-[(4-tert-butylcyclohexylidene)amino]-3-(3-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[(4-tert-butylcyclohexylidene)amino]-3-(3-methoxyphenyl)thiourea
PubChem CID4172677
Molecular FormulaC18H27N3OS
Molecular Weight333.50 g/mol
Exact Mass333.19
IUPAC Name1-[(4-tert-butylcyclohexylidene)amino]-3-(3-methoxyphenyl)thiourea
SMILESCOc1cccc(NC(=S)NN=C2CCC(C(C)(C)C)CC2)c1
InChIInChI=1S/C18H27N3OS/c1-18(2,3)13-8-10-14(11-9-13)20-21-17(23)19-15-6-5-7-16(12-15)22-4/h5-7,12-13H,8-11H2,1-4H3,(H2,19,21,23)/b20-14-
InChIKeyGEDXHXLJVUDZJO-ZHZULCJRSA-N
XLogP4.57
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.50
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(4-tert-butylcyclohexylidene)amino]-3-(3-methoxyphenyl)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-(1-Cyclohexylethylideneamino)-3-(2-methoxyphenyl)thiourea
CID 9641586
1-(3-Methoxyphenyl)-3-[(1,7,7-trimethylnorbornan-2-ylidene)amino]thiourea
CID 9653430
1-(3-methoxyphenyl)-3-[(E)-naphthalen-1-ylmethylideneamino]thiourea
CID 9716824
1-(Cycloheptylideneamino)-3-(3-methoxyphenyl)thiourea
CID 4041868
1-[(E)-1-(4-methoxyphenyl)propan-2-ylideneamino]-3-phenylthiourea
CID 5852098
1-(3,4-dimethylphenyl)-3-[(E)-1-(4-methoxyphenyl)propan-2-ylideneamino]thiourea
CID 9656925
1-(3-Methoxyphenyl)-3-(3,3,5-trimethylcyclohexyl)thiourea
CID 2803096
1-(4-Ethylphenyl)-3-(3-methoxyphenyl)thiourea
CID 977201
1-(2-Fluorophenyl)-3-[1-(4-methoxyphenyl)propan-2-ylideneamino]thiourea
CID 9608145
3-(3-methoxyphenyl)-1-({6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylidene}amino)thiourea
CID 9651327
1-[(E)-1-(4-Methoxyphenyl)propan-2-ylideneamino]-3-(4-propan-2-ylphenyl)thiourea
CID 9689885
1-[(Z)-[(3E)-3-[(4-methoxyphenyl)methylidene]-6,6-dimethyl-2-bicyclo[3.1.1]heptanylidene]amino]-3-phenylthiourea
CID 137658205

Frequently Asked Questions

What is the IUPAC name of 1-[(4-tert-butylcyclohexylidene)amino]-3-(3-methoxyphenyl)thiourea?
The IUPAC name of 1-[(4-tert-butylcyclohexylidene)amino]-3-(3-methoxyphenyl)thiourea (CID 4172677) is 1-[(4-tert-butylcyclohexylidene)amino]-3-(3-methoxyphenyl)thiourea.
What is the SMILES notation for 1-[(4-tert-butylcyclohexylidene)amino]-3-(3-methoxyphenyl)thiourea?
The canonical SMILES for 1-[(4-tert-butylcyclohexylidene)amino]-3-(3-methoxyphenyl)thiourea is COc1cccc(NC(=S)NN=C2CCC(C(C)(C)C)CC2)c1.
What is the InChIKey of 1-[(4-tert-butylcyclohexylidene)amino]-3-(3-methoxyphenyl)thiourea?
The InChIKey is GEDXHXLJVUDZJO-ZHZULCJRSA-N. The full InChI is InChI=1S/C18H27N3OS/c1-18(2,3)13-8-10-14(11-9-13)20-21-17(23)19-15-6-5-7-16(12-15)22-4/h5-7,12-13H,8-11H2,1-4H3,(H2,19,21,23)/b20-14-.
What are the key properties of 1-[(4-tert-butylcyclohexylidene)amino]-3-(3-methoxyphenyl)thiourea?
1-[(4-tert-butylcyclohexylidene)amino]-3-(3-methoxyphenyl)thiourea has a molecular weight of 333.50 g/mol, XLogP of 4.57, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-tert-butylcyclohexylidene)amino]-3-(3-methoxyphenyl)thiourea is sourced from PubChem (CID 4172677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).