1-cyclohexyl-3-[(2-pyridin-4-ylsulfanylacetyl)amino]thiourea

C14H20N4OS2 — CID 2560407

IUPAC1-cyclohexyl-3-[(2-pyridin-4-ylsulfanylacetyl)amino]thiourea
SMILESO=C(CSc1ccncc1)NNC(=S)NC1CCCCC1
InChIInChI=1S/C14H20N4OS2/c19-13(10-21-12-6-8-15-9-7-12)17-18-14(20)16-11-4-2-1-3-5-11/h6-9,11H,1-5,10H2,(H,17,19)(H2,16,18,20)
InChIKeyFQZFLJNEBXCDSJ-UHFFFAOYSA-N
MW324.48 g/mol
LogP2.00
Rot. Bonds4

About 1-cyclohexyl-3-[(2-pyridin-4-ylsulfanylacetyl)amino]thiourea

1-cyclohexyl-3-[(2-pyridin-4-ylsulfanylacetyl)amino]thiourea (PubChem CID 2560407) has the molecular formula C14H20N4OS2 and a molecular weight of 324.48 g/mol. Its IUPAC name is 1-cyclohexyl-3-[(2-pyridin-4-ylsulfanylacetyl)amino]thiourea.

Molecular Properties

Compound Name1-cyclohexyl-3-[(2-pyridin-4-ylsulfanylacetyl)amino]thiourea
PubChem CID2560407
Molecular FormulaC14H20N4OS2
Molecular Weight324.48 g/mol
Exact Mass324.11
IUPAC Name1-cyclohexyl-3-[(2-pyridin-4-ylsulfanylacetyl)amino]thiourea
SMILESO=C(CSc1ccncc1)NNC(=S)NC1CCCCC1
InChIInChI=1S/C14H20N4OS2/c19-13(10-21-12-6-8-15-9-7-12)17-18-14(20)16-11-4-2-1-3-5-11/h6-9,11H,1-5,10H2,(H,17,19)(H2,16,18,20)
InChIKeyFQZFLJNEBXCDSJ-UHFFFAOYSA-N
XLogP2.00
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.48
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-cyclohexylthiourea
CID 3344808
1-cyclohexyl-3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]thiourea
CID 4684324
1-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea
CID 8730613
N-cyclohexyl-2-(4-methylphenyl)sulfanylacetamide
CID 846420
2-(4-chlorophenyl)sulfanyl-N-cyclododecylacetamide
CID 19203546
1-cyclohexyl-3-[(2-phenoxyacetyl)amino]thiourea
CID 19167980
2-pyridin-4-ylsulfanyl-N-(4-pyrimidin-2-yloxycyclohexyl)acetamide
CID 90633440
N'-(2-phenylsulfanylacetyl)cyclohexanecarbohydrazide
CID 2122299
2-(4-aminophenyl)sulfanyl-N-cyclopentylacetamide
CID 19317767
1-cyclopentyl-3-(propanoylamino)thiourea
CID 17372527
2-[(3-amino-4-pyridinyl)sulfanyl]-N-cycloheptylacetamide
CID 43299948
1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-3-[(2-phenylsulfanylacetyl)amino]thiourea
CID 11945802

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[(2-pyridin-4-ylsulfanylacetyl)amino]thiourea?
The IUPAC name of 1-cyclohexyl-3-[(2-pyridin-4-ylsulfanylacetyl)amino]thiourea (CID 2560407) is 1-cyclohexyl-3-[(2-pyridin-4-ylsulfanylacetyl)amino]thiourea.
What is the SMILES notation for 1-cyclohexyl-3-[(2-pyridin-4-ylsulfanylacetyl)amino]thiourea?
The canonical SMILES for 1-cyclohexyl-3-[(2-pyridin-4-ylsulfanylacetyl)amino]thiourea is O=C(CSc1ccncc1)NNC(=S)NC1CCCCC1.
What is the InChIKey of 1-cyclohexyl-3-[(2-pyridin-4-ylsulfanylacetyl)amino]thiourea?
The InChIKey is FQZFLJNEBXCDSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4OS2/c19-13(10-21-12-6-8-15-9-7-12)17-18-14(20)16-11-4-2-1-3-5-11/h6-9,11H,1-5,10H2,(H,17,19)(H2,16,18,20).
What are the key properties of 1-cyclohexyl-3-[(2-pyridin-4-ylsulfanylacetyl)amino]thiourea?
1-cyclohexyl-3-[(2-pyridin-4-ylsulfanylacetyl)amino]thiourea has a molecular weight of 324.48 g/mol, XLogP of 2.00, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[(2-pyridin-4-ylsulfanylacetyl)amino]thiourea is sourced from PubChem (CID 2560407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).