1-ethyl-3-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]thiourea

C13H26N2S — CID 58004824

IUPAC1-ethyl-3-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]thiourea
SMILESCCNC(=S)N[C@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C13H26N2S/c1-5-14-13(16)15-12-8-10(4)6-7-11(12)9(2)3/h9-12H,5-8H2,1-4H3,(H2,14,15,16)/t10-,11+,12+/m1/s1
InChIKeyGVOQFOIMJOEHQO-WOPDTQHZSA-N
MW242.43 g/mol
LogP2.93
Rot. Bonds3

About 1-ethyl-3-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]thiourea

1-ethyl-3-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]thiourea (PubChem CID 58004824) has the molecular formula C13H26N2S and a molecular weight of 242.43 g/mol. Its IUPAC name is 1-ethyl-3-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]thiourea.

Molecular Properties

Compound Name1-ethyl-3-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]thiourea
PubChem CID58004824
Molecular FormulaC13H26N2S
Molecular Weight242.43 g/mol
Exact Mass242.18
IUPAC Name1-ethyl-3-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]thiourea
SMILESCCNC(=S)N[C@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C13H26N2S/c1-5-14-13(16)15-12-8-10(4)6-7-11(12)9(2)3/h9-12H,5-8H2,1-4H3,(H2,14,15,16)/t10-,11+,12+/m1/s1
InChIKeyGVOQFOIMJOEHQO-WOPDTQHZSA-N
XLogP2.93
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.43
LogP ≤ 52.93
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,N-dimethyl-N'-(3,3,5-trimethylcyclohexyl)thiourea
CID 2731053
5-(2,3-Dimethylcyclohexyl)-1,3,5-triazinane-2-thione
CID 3350153
1-Butyl-3-(2,3-dimethylcyclohexyl)thiourea
CID 5140601
1-(3-methoxypropyl)-3-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]thiourea
CID 58004796
1-cyclopropyl-3-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]thiourea
CID 58004798
1-(1-methoxypropan-2-yl)-3-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]thiourea
CID 58004827
1-cyclopentyl-3-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]thiourea
CID 58004829
1,3-Bis(7-ethyl-2-methylundecan-4-yl)thiourea
CID 3676204
1-Cyclopropyl-3-(2-methylcyclohexyl)thiourea
CID 19652593
1-Cyclopropyl-3-(2,3-dimethylcyclohexyl)thiourea
CID 24423175
[(Cyclohexylmethyl)amino](methylamino)methane-1-thione
CID 4169801
3,3-Dimethylcyclohexylthiourea
CID 15753753

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]thiourea?
The IUPAC name of 1-ethyl-3-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]thiourea (CID 58004824) is 1-ethyl-3-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]thiourea.
What is the SMILES notation for 1-ethyl-3-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]thiourea?
The canonical SMILES for 1-ethyl-3-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]thiourea is CCNC(=S)N[C@H]1C[C@H](C)CC[C@H]1C(C)C.
What is the InChIKey of 1-ethyl-3-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]thiourea?
The InChIKey is GVOQFOIMJOEHQO-WOPDTQHZSA-N. The full InChI is InChI=1S/C13H26N2S/c1-5-14-13(16)15-12-8-10(4)6-7-11(12)9(2)3/h9-12H,5-8H2,1-4H3,(H2,14,15,16)/t10-,11+,12+/m1/s1.
What are the key properties of 1-ethyl-3-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]thiourea?
1-ethyl-3-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]thiourea has a molecular weight of 242.43 g/mol, XLogP of 2.93, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]thiourea is sourced from PubChem (CID 58004824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).