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

C15H30N2OS — CID 58004827

IUPAC1-(1-methoxypropan-2-yl)-3-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]thiourea
SMILESCOCC(C)NC(=S)N[C@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C15H30N2OS/c1-10(2)13-7-6-11(3)8-14(13)17-15(19)16-12(4)9-18-5/h10-14H,6-9H2,1-5H3,(H2,16,17,19)/t11-,12?,13+,14+/m1/s1
InChIKeyBTSRICGQIRSLMD-KRCVMZOZSA-N
MW286.49 g/mol
LogP2.95
Rot. Bonds5

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

1-(1-methoxypropan-2-yl)-3-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]thiourea (PubChem CID 58004827) has the molecular formula C15H30N2OS and a molecular weight of 286.49 g/mol. Its IUPAC name is 1-(1-methoxypropan-2-yl)-3-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]thiourea.

Molecular Properties

Compound Name1-(1-methoxypropan-2-yl)-3-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]thiourea
PubChem CID58004827
Molecular FormulaC15H30N2OS
Molecular Weight286.49 g/mol
Exact Mass286.21
IUPAC Name1-(1-methoxypropan-2-yl)-3-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]thiourea
SMILESCOCC(C)NC(=S)N[C@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C15H30N2OS/c1-10(2)13-7-6-11(3)8-14(13)17-15(19)16-12(4)9-18-5/h10-14H,6-9H2,1-5H3,(H2,16,17,19)/t11-,12?,13+,14+/m1/s1
InChIKeyBTSRICGQIRSLMD-KRCVMZOZSA-N
XLogP2.95
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.49
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(1-methoxypropan-2-yl)-3-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(1-methoxypropan-2-yl)-3-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]thiourea?
The IUPAC name of 1-(1-methoxypropan-2-yl)-3-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]thiourea (CID 58004827) is 1-(1-methoxypropan-2-yl)-3-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]thiourea.
What is the SMILES notation for 1-(1-methoxypropan-2-yl)-3-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]thiourea?
The canonical SMILES for 1-(1-methoxypropan-2-yl)-3-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]thiourea is COCC(C)NC(=S)N[C@H]1C[C@H](C)CC[C@H]1C(C)C.
What is the InChIKey of 1-(1-methoxypropan-2-yl)-3-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]thiourea?
The InChIKey is BTSRICGQIRSLMD-KRCVMZOZSA-N. The full InChI is InChI=1S/C15H30N2OS/c1-10(2)13-7-6-11(3)8-14(13)17-15(19)16-12(4)9-18-5/h10-14H,6-9H2,1-5H3,(H2,16,17,19)/t11-,12?,13+,14+/m1/s1.
What are the key properties of 1-(1-methoxypropan-2-yl)-3-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]thiourea?
1-(1-methoxypropan-2-yl)-3-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]thiourea has a molecular weight of 286.49 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methoxypropan-2-yl)-3-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]thiourea is sourced from PubChem (CID 58004827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).