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

C14H26N2S — CID 58004798

IUPAC1-cyclopropyl-3-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]thiourea
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@@H]1NC(=S)NC1CC1
InChIInChI=1S/C14H26N2S/c1-9(2)12-7-4-10(3)8-13(12)16-14(17)15-11-5-6-11/h9-13H,4-8H2,1-3H3,(H2,15,16,17)/t10-,12+,13+/m1/s1
InChIKeyCQXNVOYEYMCLQO-WXHSDQCUSA-N
MW254.44 g/mol
LogP3.07
Rot. Bonds3

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

1-cyclopropyl-3-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]thiourea (PubChem CID 58004798) has the molecular formula C14H26N2S and a molecular weight of 254.44 g/mol. Its IUPAC name is 1-cyclopropyl-3-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]thiourea.

Molecular Properties

Compound Name1-cyclopropyl-3-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]thiourea
PubChem CID58004798
Molecular FormulaC14H26N2S
Molecular Weight254.44 g/mol
Exact Mass254.18
IUPAC Name1-cyclopropyl-3-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]thiourea
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@@H]1NC(=S)NC1CC1
InChIInChI=1S/C14H26N2S/c1-9(2)12-7-4-10(3)8-13(12)16-14(17)15-11-5-6-11/h9-13H,4-8H2,1-3H3,(H2,15,16,17)/t10-,12+,13+/m1/s1
InChIKeyCQXNVOYEYMCLQO-WXHSDQCUSA-N
XLogP3.07
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.44
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]thiourea?
The IUPAC name of 1-cyclopropyl-3-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]thiourea (CID 58004798) is 1-cyclopropyl-3-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]thiourea.
What is the SMILES notation for 1-cyclopropyl-3-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]thiourea?
The canonical SMILES for 1-cyclopropyl-3-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]thiourea is CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1NC(=S)NC1CC1.
What is the InChIKey of 1-cyclopropyl-3-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]thiourea?
The InChIKey is CQXNVOYEYMCLQO-WXHSDQCUSA-N. The full InChI is InChI=1S/C14H26N2S/c1-9(2)12-7-4-10(3)8-13(12)16-14(17)15-11-5-6-11/h9-13H,4-8H2,1-3H3,(H2,15,16,17)/t10-,12+,13+/m1/s1.
What are the key properties of 1-cyclopropyl-3-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]thiourea?
1-cyclopropyl-3-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]thiourea has a molecular weight of 254.44 g/mol, XLogP of 3.07, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]thiourea is sourced from PubChem (CID 58004798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).