1-(3-cyclohexylpropanoylamino)-3-[[(2R)-oxolan-2-yl]methyl]thiourea

C15H27N3O2S — CID 40632908

IUPAC1-(3-cyclohexylpropanoylamino)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
SMILESO=C(CCC1CCCCC1)NNC(=S)NC[C@H]1CCCO1
InChIInChI=1S/C15H27N3O2S/c19-14(9-8-12-5-2-1-3-6-12)17-18-15(21)16-11-13-7-4-10-20-13/h12-13H,1-11H2,(H,17,19)(H2,16,18,21)/t13-/m1/s1
InChIKeyXYWIWKGLRFCASX-CYBMUJFWSA-N
MW313.47 g/mol
LogP2.02
Rot. Bonds5

About 1-(3-cyclohexylpropanoylamino)-3-[[(2R)-oxolan-2-yl]methyl]thiourea

1-(3-cyclohexylpropanoylamino)-3-[[(2R)-oxolan-2-yl]methyl]thiourea (PubChem CID 40632908) has the molecular formula C15H27N3O2S and a molecular weight of 313.47 g/mol. Its IUPAC name is 1-(3-cyclohexylpropanoylamino)-3-[[(2R)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-(3-cyclohexylpropanoylamino)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
PubChem CID40632908
Molecular FormulaC15H27N3O2S
Molecular Weight313.47 g/mol
Exact Mass313.18
IUPAC Name1-(3-cyclohexylpropanoylamino)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
SMILESO=C(CCC1CCCCC1)NNC(=S)NC[C@H]1CCCO1
InChIInChI=1S/C15H27N3O2S/c19-14(9-8-12-5-2-1-3-6-12)17-18-15(21)16-11-13-7-4-10-20-13/h12-13H,1-11H2,(H,17,19)(H2,16,18,21)/t13-/m1/s1
InChIKeyXYWIWKGLRFCASX-CYBMUJFWSA-N
XLogP2.02
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.47
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(decanoylamino)-3-(oxolan-2-ylmethyl)thiourea
CID 17373451
1-[[(3R)-3-hydroxybutanoyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 27459491
1-[[(3R)-3-hydroxybutanoyl]amino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 27459483
1-[(2-hydroxy-2-methylpropanoyl)amino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 40645880
methyl N-(oxolan-2-ylmethylcarbamothioylamino)carbamate
CID 17373236
1,3-bis(oxolan-2-ylmethyl)thiourea
CID 19653607
1-[[(2R)-oxolan-2-yl]methyl]-3-[(2-phenylacetyl)amino]thiourea
CID 27038823
2-cyclohexyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 1072431
N-(oxolan-2-ylmethylcarbamothioyl)cyclohexanecarboxamide
CID 2908132
2-(3-cyclohexylpropanoylamino)-N-(oxolan-2-ylmethyl)benzamide
CID 17321079
2-cyclopentyl-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 94814349
1-[[2-(3,4-dimethylphenyl)acetyl]amino]-3-(oxolan-2-ylmethyl)thiourea
CID 24637211

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyclohexylpropanoylamino)-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The IUPAC name of 1-(3-cyclohexylpropanoylamino)-3-[[(2R)-oxolan-2-yl]methyl]thiourea (CID 40632908) is 1-(3-cyclohexylpropanoylamino)-3-[[(2R)-oxolan-2-yl]methyl]thiourea.
What is the SMILES notation for 1-(3-cyclohexylpropanoylamino)-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The canonical SMILES for 1-(3-cyclohexylpropanoylamino)-3-[[(2R)-oxolan-2-yl]methyl]thiourea is O=C(CCC1CCCCC1)NNC(=S)NC[C@H]1CCCO1.
What is the InChIKey of 1-(3-cyclohexylpropanoylamino)-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The InChIKey is XYWIWKGLRFCASX-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H27N3O2S/c19-14(9-8-12-5-2-1-3-6-12)17-18-15(21)16-11-13-7-4-10-20-13/h12-13H,1-11H2,(H,17,19)(H2,16,18,21)/t13-/m1/s1.
What are the key properties of 1-(3-cyclohexylpropanoylamino)-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
1-(3-cyclohexylpropanoylamino)-3-[[(2R)-oxolan-2-yl]methyl]thiourea has a molecular weight of 313.47 g/mol, XLogP of 2.02, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyclohexylpropanoylamino)-3-[[(2R)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 40632908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).