1-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-methylthiourea

C10H20N2S — CID 7941565

IUPAC1-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-methylthiourea
SMILESCNC(=S)N[C@H]1CCC[C@@H](C)[C@@H]1C
InChIInChI=1S/C10H20N2S/c1-7-5-4-6-9(8(7)2)12-10(13)11-3/h7-9H,4-6H2,1-3H3,(H2,11,12,13)/t7-,8+,9+/m1/s1
InChIKeyWHRRFUXMDUWQFA-VGMNWLOBSA-N
MW200.35 g/mol
LogP1.90
Rot. Bonds1

About 1-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-methylthiourea

1-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-methylthiourea (PubChem CID 7941565) has the molecular formula C10H20N2S and a molecular weight of 200.35 g/mol. Its IUPAC name is 1-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-methylthiourea.

Molecular Properties

Compound Name1-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-methylthiourea
PubChem CID7941565
Molecular FormulaC10H20N2S
Molecular Weight200.35 g/mol
Exact Mass200.13
IUPAC Name1-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-methylthiourea
SMILESCNC(=S)N[C@H]1CCC[C@@H](C)[C@@H]1C
InChIInChI=1S/C10H20N2S/c1-7-5-4-6-9(8(7)2)12-10(13)11-3/h7-9H,4-6H2,1-3H3,(H2,11,12,13)/t7-,8+,9+/m1/s1
InChIKeyWHRRFUXMDUWQFA-VGMNWLOBSA-N
XLogP1.90
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.35
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]carbamothioyl]cyclopropanecarboxamide
CID 7858471
1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(1S,2S,3R)-2,3-dimethylcyclohexyl]thiourea
CID 124772547
1-(cyclohexanecarbonylamino)-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea
CID 11946131
1-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-3-(3,5-dimethylphenyl)thiourea
CID 11914923
1-(3-cyclopentylpropanoylamino)-3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thiourea
CID 11946250
(1R,2S,3R)-N,2,3-trimethylcyclohexan-1-amine
CID 28584708
1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(4-fluorophenyl)thiourea
CID 11922926
1-butyl-3-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]carbamothioylamino]thiourea
CID 8789396
1-cyclopentyl-3-(2,3-dimethylcyclopentyl)thiourea
CID 116508996
1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-(2-methylphenyl)thiourea
CID 8615929
2-bromo-N-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]carbamothioyl]benzamide
CID 7041207
1-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-3-[(4-methylphenyl)carbamothioylamino]thiourea
CID 11930864

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-methylthiourea?
The IUPAC name of 1-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-methylthiourea (CID 7941565) is 1-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-methylthiourea.
What is the SMILES notation for 1-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-methylthiourea?
The canonical SMILES for 1-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-methylthiourea is CNC(=S)N[C@H]1CCC[C@@H](C)[C@@H]1C.
What is the InChIKey of 1-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-methylthiourea?
The InChIKey is WHRRFUXMDUWQFA-VGMNWLOBSA-N. The full InChI is InChI=1S/C10H20N2S/c1-7-5-4-6-9(8(7)2)12-10(13)11-3/h7-9H,4-6H2,1-3H3,(H2,11,12,13)/t7-,8+,9+/m1/s1.
What are the key properties of 1-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-methylthiourea?
1-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-methylthiourea has a molecular weight of 200.35 g/mol, XLogP of 1.90, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-methylthiourea is sourced from PubChem (CID 7941565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).