1-acetamido-3-(4-cyclohexylbutyl)thiourea

C13H25N3OS — CID 73346501

IUPAC1-acetamido-3-(4-cyclohexylbutyl)thiourea
SMILESCC(=O)NNC(=S)NCCCCC1CCCCC1
InChIInChI=1S/C13H25N3OS/c1-11(17)15-16-13(18)14-10-6-5-9-12-7-3-2-4-8-12/h12H,2-10H2,1H3,(H,15,17)(H2,14,16,18)
InChIKeyPQVOCQJGGNDMRF-UHFFFAOYSA-N
MW271.43 g/mol
LogP2.25
Rot. Bonds5

About 1-acetamido-3-(4-cyclohexylbutyl)thiourea

1-acetamido-3-(4-cyclohexylbutyl)thiourea (PubChem CID 73346501) has the molecular formula C13H25N3OS and a molecular weight of 271.43 g/mol. Its IUPAC name is 1-acetamido-3-(4-cyclohexylbutyl)thiourea.

Molecular Properties

Compound Name1-acetamido-3-(4-cyclohexylbutyl)thiourea
PubChem CID73346501
Molecular FormulaC13H25N3OS
Molecular Weight271.43 g/mol
Exact Mass271.17
IUPAC Name1-acetamido-3-(4-cyclohexylbutyl)thiourea
SMILESCC(=O)NNC(=S)NCCCCC1CCCCC1
InChIInChI=1S/C13H25N3OS/c1-11(17)15-16-13(18)14-10-6-5-9-12-7-3-2-4-8-12/h12H,2-10H2,1H3,(H,15,17)(H2,14,16,18)
InChIKeyPQVOCQJGGNDMRF-UHFFFAOYSA-N
XLogP2.25
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.43
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-cyclohexylbutyl)-3-[[2-(4-nitrophenoxy)acetyl]amino]thiourea
CID 73355580
3-cyclohexylpropylcarbamic acid
CID 54479876
4-(3-cyclopentylpropylamino)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 114136263
heptylcyclohexane;propan-2-one
CID 143570854
N-(2-cyclohexylethyl)-2-methylprop-2-enamide
CID 23044860
1-amino-N-(4-cyclopentylbutyl)cyclopropane-1-carboxamide;hydrochloride
CID 119790854
4-cyclopentylbutylcyclohexane
CID 144547696
1-(3-cyclopropylpropyl)-3-propylthiourea
CID 115635620
1-(3-cyclopropylpropyl)-3-ethylthiourea
CID 115635630
3-cyclopentyl-N-[7-(3-cyclopentylpropanoylamino)heptyl]propanamide
CID 5183874
(2S)-2-amino-N-(3-cyclopentylpropyl)propanamide
CID 103795255
1-(2-cyclopentylethyl)-3-(2-methoxyethyl)thiourea
CID 115578349

Frequently Asked Questions

What is the IUPAC name of 1-acetamido-3-(4-cyclohexylbutyl)thiourea?
The IUPAC name of 1-acetamido-3-(4-cyclohexylbutyl)thiourea (CID 73346501) is 1-acetamido-3-(4-cyclohexylbutyl)thiourea.
What is the SMILES notation for 1-acetamido-3-(4-cyclohexylbutyl)thiourea?
The canonical SMILES for 1-acetamido-3-(4-cyclohexylbutyl)thiourea is CC(=O)NNC(=S)NCCCCC1CCCCC1.
What is the InChIKey of 1-acetamido-3-(4-cyclohexylbutyl)thiourea?
The InChIKey is PQVOCQJGGNDMRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3OS/c1-11(17)15-16-13(18)14-10-6-5-9-12-7-3-2-4-8-12/h12H,2-10H2,1H3,(H,15,17)(H2,14,16,18).
What are the key properties of 1-acetamido-3-(4-cyclohexylbutyl)thiourea?
1-acetamido-3-(4-cyclohexylbutyl)thiourea has a molecular weight of 271.43 g/mol, XLogP of 2.25, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetamido-3-(4-cyclohexylbutyl)thiourea is sourced from PubChem (CID 73346501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).