1-(cyclohexylmethyl)-3-(1H-pyrrol-3-yl)thiourea

C12H19N3S — CID 141161827

IUPAC1-(cyclohexylmethyl)-3-(1H-pyrrol-3-yl)thiourea
SMILESS=C(NCC1CCCCC1)Nc1cc[nH]c1
InChIInChI=1S/C12H19N3S/c16-12(15-11-6-7-13-9-11)14-8-10-4-2-1-3-5-10/h6-7,9-10,13H,1-5,8H2,(H2,14,15,16)
InChIKeyCCSPGADYUYVGRE-UHFFFAOYSA-N
MW237.37 g/mol
LogP2.88
Rot. Bonds3

About 1-(cyclohexylmethyl)-3-(1H-pyrrol-3-yl)thiourea

1-(cyclohexylmethyl)-3-(1H-pyrrol-3-yl)thiourea (PubChem CID 141161827) has the molecular formula C12H19N3S and a molecular weight of 237.37 g/mol. Its IUPAC name is 1-(cyclohexylmethyl)-3-(1H-pyrrol-3-yl)thiourea.

Molecular Properties

Compound Name1-(cyclohexylmethyl)-3-(1H-pyrrol-3-yl)thiourea
PubChem CID141161827
Molecular FormulaC12H19N3S
Molecular Weight237.37 g/mol
Exact Mass237.13
IUPAC Name1-(cyclohexylmethyl)-3-(1H-pyrrol-3-yl)thiourea
SMILESS=C(NCC1CCCCC1)Nc1cc[nH]c1
InChIInChI=1S/C12H19N3S/c16-12(15-11-6-7-13-9-11)14-8-10-4-2-1-3-5-10/h6-7,9-10,13H,1-5,8H2,(H2,14,15,16)
InChIKeyCCSPGADYUYVGRE-UHFFFAOYSA-N
XLogP2.88
TPSA39.85 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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1-(2,3-dimethoxyphenyl)-3-[[(3R)-1-methylpiperidin-3-yl]methyl]thiourea
CID 41256525
N-(cyclohexylmethyl)-2-(4-fluorophenyl)acetamide
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1-(cyclohexylmethyl)-3-(4-hydroxyphenyl)urea
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1-[5-chloro-2-hydroxy-3-(2-hydroxyethyl)phenyl]-3-(cyclohexylmethyl)thiourea
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1-(1-methylpiperidin-3-yl)-N-(1H-pyrrol-3-ylmethyl)methanamine
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CID 115968377

Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexylmethyl)-3-(1H-pyrrol-3-yl)thiourea?
The IUPAC name of 1-(cyclohexylmethyl)-3-(1H-pyrrol-3-yl)thiourea (CID 141161827) is 1-(cyclohexylmethyl)-3-(1H-pyrrol-3-yl)thiourea.
What is the SMILES notation for 1-(cyclohexylmethyl)-3-(1H-pyrrol-3-yl)thiourea?
The canonical SMILES for 1-(cyclohexylmethyl)-3-(1H-pyrrol-3-yl)thiourea is S=C(NCC1CCCCC1)Nc1cc[nH]c1.
What is the InChIKey of 1-(cyclohexylmethyl)-3-(1H-pyrrol-3-yl)thiourea?
The InChIKey is CCSPGADYUYVGRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3S/c16-12(15-11-6-7-13-9-11)14-8-10-4-2-1-3-5-10/h6-7,9-10,13H,1-5,8H2,(H2,14,15,16).
What are the key properties of 1-(cyclohexylmethyl)-3-(1H-pyrrol-3-yl)thiourea?
1-(cyclohexylmethyl)-3-(1H-pyrrol-3-yl)thiourea has a molecular weight of 237.37 g/mol, XLogP of 2.88, 3 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexylmethyl)-3-(1H-pyrrol-3-yl)thiourea is sourced from PubChem (CID 141161827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).