1-[(1R,2R)-2-methylcyclohexyl]-3-[[(2S)-2-methylcyclohexylidene]amino]thiourea

C15H27N3S — CID 11936748

IUPAC1-[(1R,2R)-2-methylcyclohexyl]-3-[[(2S)-2-methylcyclohexylidene]amino]thiourea
SMILESC[C@@H]1CCCC[C@H]1NC(=S)NN=C1CCCC[C@@H]1C
InChIInChI=1S/C15H27N3S/c1-11-7-3-5-9-13(11)16-15(19)18-17-14-10-6-4-8-12(14)2/h11-13H,3-10H2,1-2H3,(H2,16,18,19)/t11-,12+,13-/m1/s1
InChIKeyALONMRYVKRVFSQ-FRRDWIJNSA-N
MW281.47 g/mol
LogP3.60
Rot. Bonds2

About 1-[(1R,2R)-2-methylcyclohexyl]-3-[[(2S)-2-methylcyclohexylidene]amino]thiourea

1-[(1R,2R)-2-methylcyclohexyl]-3-[[(2S)-2-methylcyclohexylidene]amino]thiourea (PubChem CID 11936748) has the molecular formula C15H27N3S and a molecular weight of 281.47 g/mol. Its IUPAC name is 1-[(1R,2R)-2-methylcyclohexyl]-3-[[(2S)-2-methylcyclohexylidene]amino]thiourea.

Molecular Properties

Compound Name1-[(1R,2R)-2-methylcyclohexyl]-3-[[(2S)-2-methylcyclohexylidene]amino]thiourea
PubChem CID11936748
Molecular FormulaC15H27N3S
Molecular Weight281.47 g/mol
Exact Mass281.19
IUPAC Name1-[(1R,2R)-2-methylcyclohexyl]-3-[[(2S)-2-methylcyclohexylidene]amino]thiourea
SMILESC[C@@H]1CCCC[C@H]1NC(=S)NN=C1CCCC[C@@H]1C
InChIInChI=1S/C15H27N3S/c1-11-7-3-5-9-13(11)16-15(19)18-17-14-10-6-4-8-12(14)2/h11-13H,3-10H2,1-2H3,(H2,16,18,19)/t11-,12+,13-/m1/s1
InChIKeyALONMRYVKRVFSQ-FRRDWIJNSA-N
XLogP3.60
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.47
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'}

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Related Compounds

1-(cyclopentylideneamino)-3-[(1S,2R)-2-methylcyclohexyl]thiourea
CID 9122119
1-(cyclohexylideneamino)-3-[(1S,2S)-2-methylcyclohexyl]thiourea
CID 9122148
1-(cycloheptylideneamino)-3-[(1R,2S)-2-methylcyclohexyl]thiourea
CID 9122110
1-methyl-3-[(Z)-(2-methylcyclohexylidene)amino]thiourea
CID 6380013
1-methyl-3-[(E)-(2-methylcyclohexylidene)amino]thiourea
CID 6024955
1-[(1R,2R)-2-methylcyclohexyl]-3-[(4-methylcyclohexylidene)amino]thiourea
CID 9122105
[(Z)-(2-methylcyclohexylidene)amino]urea
CID 5374162
1-[(E)-(2-methylcyclohexylidene)amino]-3-(4-propan-2-ylphenyl)thiourea
CID 74766382
1-cycloheptyl-3-(2-methylcyclohexyl)thiourea
CID 43384781
1-[(1R,2R)-2-methylcyclohexyl]-3-[(Z)-(4-methylphenyl)methylideneamino]thiourea
CID 9122245
N'-[(Z)-[(2S)-2-methylcyclohexylidene]amino]-N-propan-2-yloxamide
CID 9351584
1-(3-methoxyphenyl)-3-[[(2S)-2-methylcyclohexylidene]amino]thiourea
CID 7966051

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R)-2-methylcyclohexyl]-3-[[(2S)-2-methylcyclohexylidene]amino]thiourea?
The IUPAC name of 1-[(1R,2R)-2-methylcyclohexyl]-3-[[(2S)-2-methylcyclohexylidene]amino]thiourea (CID 11936748) is 1-[(1R,2R)-2-methylcyclohexyl]-3-[[(2S)-2-methylcyclohexylidene]amino]thiourea.
What is the SMILES notation for 1-[(1R,2R)-2-methylcyclohexyl]-3-[[(2S)-2-methylcyclohexylidene]amino]thiourea?
The canonical SMILES for 1-[(1R,2R)-2-methylcyclohexyl]-3-[[(2S)-2-methylcyclohexylidene]amino]thiourea is C[C@@H]1CCCC[C@H]1NC(=S)NN=C1CCCC[C@@H]1C.
What is the InChIKey of 1-[(1R,2R)-2-methylcyclohexyl]-3-[[(2S)-2-methylcyclohexylidene]amino]thiourea?
The InChIKey is ALONMRYVKRVFSQ-FRRDWIJNSA-N. The full InChI is InChI=1S/C15H27N3S/c1-11-7-3-5-9-13(11)16-15(19)18-17-14-10-6-4-8-12(14)2/h11-13H,3-10H2,1-2H3,(H2,16,18,19)/t11-,12+,13-/m1/s1.
What are the key properties of 1-[(1R,2R)-2-methylcyclohexyl]-3-[[(2S)-2-methylcyclohexylidene]amino]thiourea?
1-[(1R,2R)-2-methylcyclohexyl]-3-[[(2S)-2-methylcyclohexylidene]amino]thiourea has a molecular weight of 281.47 g/mol, XLogP of 3.60, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R)-2-methylcyclohexyl]-3-[[(2S)-2-methylcyclohexylidene]amino]thiourea is sourced from PubChem (CID 11936748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).