1-[(5-chlorothiophene-2-carbonyl)amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea

C14H20ClN3OS2 — CID 11946164

IUPAC1-[(5-chlorothiophene-2-carbonyl)amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea
SMILESC[C@@H]1[C@H](C)CCC[C@H]1NC(=S)NNC(=O)c1ccc(Cl)s1
InChIInChI=1S/C14H20ClN3OS2/c1-8-4-3-5-10(9(8)2)16-14(20)18-17-13(19)11-6-7-12(15)21-11/h6-10H,3-5H2,1-2H3,(H,17,19)(H2,16,18,20)/t8-,9-,10-/m1/s1
InChIKeyIUYFERSYIWLVQP-OPRDCNLKSA-N
MW345.92 g/mol
LogP3.34
Rot. Bonds2

About 1-[(5-chlorothiophene-2-carbonyl)amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea

1-[(5-chlorothiophene-2-carbonyl)amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea (PubChem CID 11946164) has the molecular formula C14H20ClN3OS2 and a molecular weight of 345.92 g/mol. Its IUPAC name is 1-[(5-chlorothiophene-2-carbonyl)amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea.

Molecular Properties

Compound Name1-[(5-chlorothiophene-2-carbonyl)amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea
PubChem CID11946164
Molecular FormulaC14H20ClN3OS2
Molecular Weight345.92 g/mol
Exact Mass345.07
IUPAC Name1-[(5-chlorothiophene-2-carbonyl)amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea
SMILESC[C@@H]1[C@H](C)CCC[C@H]1NC(=S)NNC(=O)c1ccc(Cl)s1
InChIInChI=1S/C14H20ClN3OS2/c1-8-4-3-5-10(9(8)2)16-14(20)18-17-13(19)11-6-7-12(15)21-11/h6-10H,3-5H2,1-2H3,(H,17,19)(H2,16,18,20)/t8-,9-,10-/m1/s1
InChIKeyIUYFERSYIWLVQP-OPRDCNLKSA-N
XLogP3.34
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.92
LogP ≤ 53.34
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'}

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Related Compounds

1-[(4-chlorobenzoyl)amino]-3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]thiourea
CID 11946080
1-[(6-chloropyridine-3-carbonyl)amino]-3-[(1S,2R,3S)-2,3-dimethylcyclohexyl]thiourea
CID 11946208
1-[(5-chloro-2-fluorobenzoyl)amino]-3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thiourea
CID 11936447
1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-[(4-propan-2-ylbenzoyl)amino]thiourea
CID 11946189
1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-3-[(4-propan-2-ylbenzoyl)amino]thiourea
CID 11946188
1-[(5-bromo-2-chlorobenzoyl)amino]-3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]thiourea
CID 11946281
methyl 4-[[[(1S,2R,3R)-2,3-dimethylcyclohexyl]carbamothioylamino]carbamoyl]benzoate
CID 11946360
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 5-chlorothiophene-2-carboxylate
CID 11885569
1-[[2-(4-chlorophenyl)acetyl]amino]-3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thiourea
CID 11946243
1-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-[(3-methyl-1-benzothiophene-2-carbonyl)amino]thiourea
CID 11936462
1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[(4-nitrobenzoyl)amino]thiourea
CID 11946097
1-[(3,4-dimethoxybenzoyl)amino]-3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]thiourea
CID 11946300

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chlorothiophene-2-carbonyl)amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea?
The IUPAC name of 1-[(5-chlorothiophene-2-carbonyl)amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea (CID 11946164) is 1-[(5-chlorothiophene-2-carbonyl)amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea.
What is the SMILES notation for 1-[(5-chlorothiophene-2-carbonyl)amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea?
The canonical SMILES for 1-[(5-chlorothiophene-2-carbonyl)amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea is C[C@@H]1[C@H](C)CCC[C@H]1NC(=S)NNC(=O)c1ccc(Cl)s1.
What is the InChIKey of 1-[(5-chlorothiophene-2-carbonyl)amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea?
The InChIKey is IUYFERSYIWLVQP-OPRDCNLKSA-N. The full InChI is InChI=1S/C14H20ClN3OS2/c1-8-4-3-5-10(9(8)2)16-14(20)18-17-13(19)11-6-7-12(15)21-11/h6-10H,3-5H2,1-2H3,(H,17,19)(H2,16,18,20)/t8-,9-,10-/m1/s1.
What are the key properties of 1-[(5-chlorothiophene-2-carbonyl)amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea?
1-[(5-chlorothiophene-2-carbonyl)amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea has a molecular weight of 345.92 g/mol, XLogP of 3.34, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chlorothiophene-2-carbonyl)amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea is sourced from PubChem (CID 11946164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).