(2R)-2-(cyclohexylcarbamothioylamino)propanoic acid

C10H18N2O2S — CID 40571788

IUPAC(2R)-2-(cyclohexylcarbamothioylamino)propanoic acid
SMILESC[C@@H](NC(=S)NC1CCCCC1)C(=O)O
InChIInChI=1S/C10H18N2O2S/c1-7(9(13)14)11-10(15)12-8-5-3-2-4-6-8/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15)/t7-/m1/s1
InChIKeyWRPUYTBOBOOMBQ-SSDOTTSWSA-N
MW230.33 g/mol
LogP1.26
Rot. Bonds3

About (2R)-2-(cyclohexylcarbamothioylamino)propanoic acid

(2R)-2-(cyclohexylcarbamothioylamino)propanoic acid (PubChem CID 40571788) has the molecular formula C10H18N2O2S and a molecular weight of 230.33 g/mol. Its IUPAC name is (2R)-2-(cyclohexylcarbamothioylamino)propanoic acid.

Molecular Properties

Compound Name(2R)-2-(cyclohexylcarbamothioylamino)propanoic acid
PubChem CID40571788
Molecular FormulaC10H18N2O2S
Molecular Weight230.33 g/mol
Exact Mass230.11
IUPAC Name(2R)-2-(cyclohexylcarbamothioylamino)propanoic acid
SMILESC[C@@H](NC(=S)NC1CCCCC1)C(=O)O
InChIInChI=1S/C10H18N2O2S/c1-7(9(13)14)11-10(15)12-8-5-3-2-4-6-8/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15)/t7-/m1/s1
InChIKeyWRPUYTBOBOOMBQ-SSDOTTSWSA-N
XLogP1.26
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.33
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(cyclohexylcarbamothioylamino)propanoic acid
CID 4134493
N-cyclopropyl-2-(cyclopropylcarbamothioylamino)propanamide
CID 116509918
2-(cyclopropylcarbamothioylamino)propanamide
CID 116507427
1-cyclohexyl-3-(1-cyclopropylethyl)thiourea
CID 115573118
1-[(2S)-butan-2-yl]-3-cyclohexylthiourea
CID 799366
(2S)-2-(cyclohexylamino)propanoic acid;(2S)-2-(cyclopentylamino)propanoic acid
CID 118008390
2-[[4-(cyclopentanecarbonylamino)cyclohexanecarbonyl]amino]propanoic acid
CID 119225718
2-(cyclopentylcarbamothioylamino)-3-methylbutanamide
CID 106344676
1-cyclohexyl-3-pentan-2-ylthiourea
CID 19652331
1-cyclopentyl-3-(3,3-dimethylbutan-2-yl)thiourea
CID 19676391
2-(1-cyclohexylethenylamino)propanoic acid
CID 130335195
1-(4-methylcycloheptyl)-3-propan-2-ylthiourea
CID 102794706

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(cyclohexylcarbamothioylamino)propanoic acid?
The IUPAC name of (2R)-2-(cyclohexylcarbamothioylamino)propanoic acid (CID 40571788) is (2R)-2-(cyclohexylcarbamothioylamino)propanoic acid.
What is the SMILES notation for (2R)-2-(cyclohexylcarbamothioylamino)propanoic acid?
The canonical SMILES for (2R)-2-(cyclohexylcarbamothioylamino)propanoic acid is C[C@@H](NC(=S)NC1CCCCC1)C(=O)O.
What is the InChIKey of (2R)-2-(cyclohexylcarbamothioylamino)propanoic acid?
The InChIKey is WRPUYTBOBOOMBQ-SSDOTTSWSA-N. The full InChI is InChI=1S/C10H18N2O2S/c1-7(9(13)14)11-10(15)12-8-5-3-2-4-6-8/h7-8H,2-6H2,1H3,(H,13,14)(H2,11,12,15)/t7-/m1/s1.
What are the key properties of (2R)-2-(cyclohexylcarbamothioylamino)propanoic acid?
(2R)-2-(cyclohexylcarbamothioylamino)propanoic acid has a molecular weight of 230.33 g/mol, XLogP of 1.26, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(cyclohexylcarbamothioylamino)propanoic acid is sourced from PubChem (CID 40571788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).