1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[[1-(thiophene-2-carbonyl)piperidine-4-carbonyl]amino]thiourea

C20H30N4O2S2 — CID 11927456

IUPAC1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[[1-(thiophene-2-carbonyl)piperidine-4-carbonyl]amino]thiourea
SMILESC[C@@H]1[C@H](C)CCC[C@@H]1NC(=S)NNC(=O)C1CCN(C(=O)c2cccs2)CC1
InChIInChI=1S/C20H30N4O2S2/c1-13-5-3-6-16(14(13)2)21-20(27)23-22-18(25)15-8-10-24(11-9-15)19(26)17-7-4-12-28-17/h4,7,12-16H,3,5-6,8-11H2,1-2H3,(H,22,25)(H2,21,23,27)/t13-,14-,16+/m1/s1
InChIKeyIPVBBTQBNJRLSH-FMKPAKJESA-N
MW422.62 g/mol
LogP2.92
Rot. Bonds3

About 1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[[1-(thiophene-2-carbonyl)piperidine-4-carbonyl]amino]thiourea

1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[[1-(thiophene-2-carbonyl)piperidine-4-carbonyl]amino]thiourea (PubChem CID 11927456) has the molecular formula C20H30N4O2S2 and a molecular weight of 422.62 g/mol. Its IUPAC name is 1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[[1-(thiophene-2-carbonyl)piperidine-4-carbonyl]amino]thiourea.

Molecular Properties

Compound Name1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[[1-(thiophene-2-carbonyl)piperidine-4-carbonyl]amino]thiourea
PubChem CID11927456
Molecular FormulaC20H30N4O2S2
Molecular Weight422.62 g/mol
Exact Mass422.18
IUPAC Name1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[[1-(thiophene-2-carbonyl)piperidine-4-carbonyl]amino]thiourea
SMILESC[C@@H]1[C@H](C)CCC[C@@H]1NC(=S)NNC(=O)C1CCN(C(=O)c2cccs2)CC1
InChIInChI=1S/C20H30N4O2S2/c1-13-5-3-6-16(14(13)2)21-20(27)23-22-18(25)15-8-10-24(11-9-15)19(26)17-7-4-12-28-17/h4,7,12-16H,3,5-6,8-11H2,1-2H3,(H,22,25)(H2,21,23,27)/t13-,14-,16+/m1/s1
InChIKeyIPVBBTQBNJRLSH-FMKPAKJESA-N
XLogP2.92
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.62
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[[1-(thiophene-2-carbonyl)piperidine-4-carbonyl]amino]thiourea with MolForge

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Related Compounds

1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-[[1-(thiophene-2-carbonyl)piperidine-4-carbonyl]amino]thiourea
CID 11927458
1-(cyclohexanecarbonylamino)-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea
CID 11946131
N-(2,3-dimethylcyclohexyl)thiophene-2-carboxamide
CID 4072672
(3S)-N-[(1S,2R)-2-methylcyclohexyl]-1-(thiophene-2-carbonyl)piperidine-3-carboxamide
CID 124743109
(3S)-N-[(1R,2R)-2-methylcyclohexyl]-1-(thiophene-2-carbonyl)piperidine-3-carboxamide
CID 124743110
ethane;(4-methylpiperidin-1-yl)-thiophen-2-ylmethanone
CID 142506623
N-[1-(thiophene-2-carbonyl)piperidin-4-yl]cyclopropanecarboxamide
CID 46446282
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate
CID 8697684
N-[[(1R,2S)-2-methylcyclohexyl]carbamothioyl]thiophene-2-carboxamide
CID 2381843
N'-(4-bromo-1-methylpyrrole-2-carbonyl)-1-(thiophene-2-carbonyl)piperidine-4-carbohydrazide
CID 18228534
N-ethoxy-1-(thiophene-2-carbonyl)piperidine-4-carboxamide
CID 18169040
N-propyl-1-(thiophene-2-carbonyl)piperidine-4-carboxamide
CID 17224083

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[[1-(thiophene-2-carbonyl)piperidine-4-carbonyl]amino]thiourea?
The IUPAC name of 1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[[1-(thiophene-2-carbonyl)piperidine-4-carbonyl]amino]thiourea (CID 11927456) is 1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[[1-(thiophene-2-carbonyl)piperidine-4-carbonyl]amino]thiourea.
What is the SMILES notation for 1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[[1-(thiophene-2-carbonyl)piperidine-4-carbonyl]amino]thiourea?
The canonical SMILES for 1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[[1-(thiophene-2-carbonyl)piperidine-4-carbonyl]amino]thiourea is C[C@@H]1[C@H](C)CCC[C@@H]1NC(=S)NNC(=O)C1CCN(C(=O)c2cccs2)CC1.
What is the InChIKey of 1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[[1-(thiophene-2-carbonyl)piperidine-4-carbonyl]amino]thiourea?
The InChIKey is IPVBBTQBNJRLSH-FMKPAKJESA-N. The full InChI is InChI=1S/C20H30N4O2S2/c1-13-5-3-6-16(14(13)2)21-20(27)23-22-18(25)15-8-10-24(11-9-15)19(26)17-7-4-12-28-17/h4,7,12-16H,3,5-6,8-11H2,1-2H3,(H,22,25)(H2,21,23,27)/t13-,14-,16+/m1/s1.
What are the key properties of 1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[[1-(thiophene-2-carbonyl)piperidine-4-carbonyl]amino]thiourea?
1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[[1-(thiophene-2-carbonyl)piperidine-4-carbonyl]amino]thiourea has a molecular weight of 422.62 g/mol, XLogP of 2.92, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[[1-(thiophene-2-carbonyl)piperidine-4-carbonyl]amino]thiourea is sourced from PubChem (CID 11927456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).