1-(4-chlorophenyl)-3-[(2-cyanoacetyl)amino]thiourea

C10H9ClN4OS — CID 15921904

IUPAC1-(4-chlorophenyl)-3-[(2-cyanoacetyl)amino]thiourea
SMILESN#CCC(=O)NNC(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C10H9ClN4OS/c11-7-1-3-8(4-2-7)13-10(17)15-14-9(16)5-6-12/h1-4H,5H2,(H,14,16)(H2,13,15,17)
InChIKeyUSIOJMMKEBHPGQ-UHFFFAOYSA-N
MW268.73 g/mol
LogP1.57
Rot. Bonds2

About 1-(4-chlorophenyl)-3-[(2-cyanoacetyl)amino]thiourea

1-(4-chlorophenyl)-3-[(2-cyanoacetyl)amino]thiourea (PubChem CID 15921904) has the molecular formula C10H9ClN4OS and a molecular weight of 268.73 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[(2-cyanoacetyl)amino]thiourea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[(2-cyanoacetyl)amino]thiourea
PubChem CID15921904
Molecular FormulaC10H9ClN4OS
Molecular Weight268.73 g/mol
Exact Mass268.02
IUPAC Name1-(4-chlorophenyl)-3-[(2-cyanoacetyl)amino]thiourea
SMILESN#CCC(=O)NNC(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C10H9ClN4OS/c11-7-1-3-8(4-2-7)13-10(17)15-14-9(16)5-6-12/h1-4H,5H2,(H,14,16)(H2,13,15,17)
InChIKeyUSIOJMMKEBHPGQ-UHFFFAOYSA-N
XLogP1.57
TPSA76.95 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.73
LogP ≤ 51.57
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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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[(2-cyanoacetyl)amino]thiourea?
The IUPAC name of 1-(4-chlorophenyl)-3-[(2-cyanoacetyl)amino]thiourea (CID 15921904) is 1-(4-chlorophenyl)-3-[(2-cyanoacetyl)amino]thiourea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[(2-cyanoacetyl)amino]thiourea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[(2-cyanoacetyl)amino]thiourea is N#CCC(=O)NNC(=S)Nc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[(2-cyanoacetyl)amino]thiourea?
The InChIKey is USIOJMMKEBHPGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN4OS/c11-7-1-3-8(4-2-7)13-10(17)15-14-9(16)5-6-12/h1-4H,5H2,(H,14,16)(H2,13,15,17).
What are the key properties of 1-(4-chlorophenyl)-3-[(2-cyanoacetyl)amino]thiourea?
1-(4-chlorophenyl)-3-[(2-cyanoacetyl)amino]thiourea has a molecular weight of 268.73 g/mol, XLogP of 1.57, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[(2-cyanoacetyl)amino]thiourea is sourced from PubChem (CID 15921904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).