1-[(1R,2R)-2-methylcyclohexyl]-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)thiourea

C18H27N3OS2 — CID 8726820

IUPAC1-[(1R,2R)-2-methylcyclohexyl]-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)thiourea
SMILESC[C@@H]1CCCC[C@H]1NC(=S)NNC(=O)c1cc2c(s1)CCCCC2
InChIInChI=1S/C18H27N3OS2/c1-12-7-5-6-9-14(12)19-18(23)21-20-17(22)16-11-13-8-3-2-4-10-15(13)24-16/h11-12,14H,2-10H2,1H3,(H,20,22)(H2,19,21,23)/t12-,14-/m1/s1
InChIKeyAKPQOUDPGJXVKG-TZMCWYRMSA-N
MW365.57 g/mol
LogP3.70
Rot. Bonds2

About 1-[(1R,2R)-2-methylcyclohexyl]-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)thiourea

1-[(1R,2R)-2-methylcyclohexyl]-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)thiourea (PubChem CID 8726820) has the molecular formula C18H27N3OS2 and a molecular weight of 365.57 g/mol. Its IUPAC name is 1-[(1R,2R)-2-methylcyclohexyl]-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)thiourea.

Molecular Properties

Compound Name1-[(1R,2R)-2-methylcyclohexyl]-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)thiourea
PubChem CID8726820
Molecular FormulaC18H27N3OS2
Molecular Weight365.57 g/mol
Exact Mass365.16
IUPAC Name1-[(1R,2R)-2-methylcyclohexyl]-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)thiourea
SMILESC[C@@H]1CCCC[C@H]1NC(=S)NNC(=O)c1cc2c(s1)CCCCC2
InChIInChI=1S/C18H27N3OS2/c1-12-7-5-6-9-14(12)19-18(23)21-20-17(22)16-11-13-8-3-2-4-10-15(13)24-16/h11-12,14H,2-10H2,1H3,(H,20,22)(H2,19,21,23)/t12-,14-/m1/s1
InChIKeyAKPQOUDPGJXVKG-TZMCWYRMSA-N
XLogP3.70
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.57
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-[(1R,2R)-2-methylcyclohexyl]-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)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

N-[(1R,2R)-2-methylcyclohexyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 9272819
N-(2-hydroxycyclohexyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 62366470
N-[(1S,2S)-2-hydroxycyclohexyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 104956682
1-cyclohexyl-3-[[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]amino]thiourea
CID 7945400
N'-acetyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 43004091
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7291762
N-cycloheptyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 7996122
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 7623771
1-(3,5-dimethylphenyl)-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)thiourea
CID 8001025
N-(2,6-dimethylcyclohexyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 112817285
N-(2-bromocyclohexyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 114312122
1-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)-3-(3-methylbutyl)thiourea
CID 9149993

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R)-2-methylcyclohexyl]-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)thiourea?
The IUPAC name of 1-[(1R,2R)-2-methylcyclohexyl]-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)thiourea (CID 8726820) is 1-[(1R,2R)-2-methylcyclohexyl]-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)thiourea.
What is the SMILES notation for 1-[(1R,2R)-2-methylcyclohexyl]-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)thiourea?
The canonical SMILES for 1-[(1R,2R)-2-methylcyclohexyl]-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)thiourea is C[C@@H]1CCCC[C@H]1NC(=S)NNC(=O)c1cc2c(s1)CCCCC2.
What is the InChIKey of 1-[(1R,2R)-2-methylcyclohexyl]-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)thiourea?
The InChIKey is AKPQOUDPGJXVKG-TZMCWYRMSA-N. The full InChI is InChI=1S/C18H27N3OS2/c1-12-7-5-6-9-14(12)19-18(23)21-20-17(22)16-11-13-8-3-2-4-10-15(13)24-16/h11-12,14H,2-10H2,1H3,(H,20,22)(H2,19,21,23)/t12-,14-/m1/s1.
What are the key properties of 1-[(1R,2R)-2-methylcyclohexyl]-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)thiourea?
1-[(1R,2R)-2-methylcyclohexyl]-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)thiourea has a molecular weight of 365.57 g/mol, XLogP of 3.70, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R)-2-methylcyclohexyl]-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)thiourea is sourced from PubChem (CID 8726820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).