N-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]carbamothioyl]cyclopropanecarboxamide

C13H22N2OS — CID 7858471

IUPACN-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]carbamothioyl]cyclopropanecarboxamide
SMILESC[C@H]1[C@H](C)CCC[C@H]1NC(=S)NC(=O)C1CC1
InChIInChI=1S/C13H22N2OS/c1-8-4-3-5-11(9(8)2)14-13(17)15-12(16)10-6-7-10/h8-11H,3-7H2,1-2H3,(H2,14,15,16,17)/t8-,9+,11-/m1/s1
InChIKeyYCFWBVBLDUOVMW-WCABBAIRSA-N
MW254.40 g/mol
LogP2.21
Rot. Bonds2

About N-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]carbamothioyl]cyclopropanecarboxamide

N-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]carbamothioyl]cyclopropanecarboxamide (PubChem CID 7858471) has the molecular formula C13H22N2OS and a molecular weight of 254.40 g/mol. Its IUPAC name is N-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]carbamothioyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]carbamothioyl]cyclopropanecarboxamide
PubChem CID7858471
Molecular FormulaC13H22N2OS
Molecular Weight254.40 g/mol
Exact Mass254.15
IUPAC NameN-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]carbamothioyl]cyclopropanecarboxamide
SMILESC[C@H]1[C@H](C)CCC[C@H]1NC(=S)NC(=O)C1CC1
InChIInChI=1S/C13H22N2OS/c1-8-4-3-5-11(9(8)2)14-13(17)15-12(16)10-6-7-10/h8-11H,3-7H2,1-2H3,(H2,14,15,16,17)/t8-,9+,11-/m1/s1
InChIKeyYCFWBVBLDUOVMW-WCABBAIRSA-N
XLogP2.21
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(cyclohexanecarbonylamino)-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea
CID 11946131
1-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-methylthiourea
CID 7941565
3-amino-N-(2,3-dimethylcyclohexyl)cyclopentane-1-carboxamide;hydrochloride
CID 119676180
4-(cyclopropanecarbonyl)-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]piperazine-1-carboxamide
CID 124859696
2-[(2,3-dimethylcyclohexyl)amino]-2-oxoacetic acid
CID 43445011
2-bromo-N-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]carbamothioyl]benzamide
CID 7041207
N-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]carbamothioyl]furan-2-carboxamide
CID 11916086
N-[1-[(2,3-dimethylcyclohexyl)amino]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide
CID 3501377
1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(1S,2S,3R)-2,3-dimethylcyclohexyl]thiourea
CID 124772547
N-(2,3-dimethylcyclohexyl)-3-methylpiperidine-2-carboxamide
CID 55060363
1-(3-cyclopentylpropanoylamino)-3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thiourea
CID 11946250
1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-[[1-(thiophene-2-carbonyl)piperidine-4-carbonyl]amino]thiourea
CID 11927458

Frequently Asked Questions

What is the IUPAC name of N-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]carbamothioyl]cyclopropanecarboxamide?
The IUPAC name of N-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]carbamothioyl]cyclopropanecarboxamide (CID 7858471) is N-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]carbamothioyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]carbamothioyl]cyclopropanecarboxamide?
The canonical SMILES for N-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]carbamothioyl]cyclopropanecarboxamide is C[C@H]1[C@H](C)CCC[C@H]1NC(=S)NC(=O)C1CC1.
What is the InChIKey of N-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]carbamothioyl]cyclopropanecarboxamide?
The InChIKey is YCFWBVBLDUOVMW-WCABBAIRSA-N. The full InChI is InChI=1S/C13H22N2OS/c1-8-4-3-5-11(9(8)2)14-13(17)15-12(16)10-6-7-10/h8-11H,3-7H2,1-2H3,(H2,14,15,16,17)/t8-,9+,11-/m1/s1.
What are the key properties of N-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]carbamothioyl]cyclopropanecarboxamide?
N-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]carbamothioyl]cyclopropanecarboxamide has a molecular weight of 254.40 g/mol, XLogP of 2.21, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]carbamothioyl]cyclopropanecarboxamide is sourced from PubChem (CID 7858471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).