1-(carbamothioylamino)-3-(3-chlorophenyl)urea

C8H9ClN4OS — CID 791511

IUPAC1-(carbamothioylamino)-3-(3-chlorophenyl)urea
SMILESNC(=S)NNC(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C8H9ClN4OS/c9-5-2-1-3-6(4-5)11-8(14)13-12-7(10)15/h1-4H,(H3,10,12,15)(H2,11,13,14)
InChIKeyGCSPSMSICVYIQP-UHFFFAOYSA-N
MW244.71 g/mol
LogP1.21
Rot. Bonds1

About 1-(carbamothioylamino)-3-(3-chlorophenyl)urea

1-(carbamothioylamino)-3-(3-chlorophenyl)urea (PubChem CID 791511) has the molecular formula C8H9ClN4OS and a molecular weight of 244.71 g/mol. Its IUPAC name is 1-(carbamothioylamino)-3-(3-chlorophenyl)urea.

Molecular Properties

Compound Name1-(carbamothioylamino)-3-(3-chlorophenyl)urea
PubChem CID791511
Molecular FormulaC8H9ClN4OS
Molecular Weight244.71 g/mol
Exact Mass244.02
IUPAC Name1-(carbamothioylamino)-3-(3-chlorophenyl)urea
SMILESNC(=S)NNC(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C8H9ClN4OS/c9-5-2-1-3-6(4-5)11-8(14)13-12-7(10)15/h1-4H,(H3,10,12,15)(H2,11,13,14)
InChIKeyGCSPSMSICVYIQP-UHFFFAOYSA-N
XLogP1.21
TPSA79.18 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.71
LogP ≤ 51.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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-(carbamothioylamino)-3-(3-chlorophenyl)urea?
The IUPAC name of 1-(carbamothioylamino)-3-(3-chlorophenyl)urea (CID 791511) is 1-(carbamothioylamino)-3-(3-chlorophenyl)urea.
What is the SMILES notation for 1-(carbamothioylamino)-3-(3-chlorophenyl)urea?
The canonical SMILES for 1-(carbamothioylamino)-3-(3-chlorophenyl)urea is NC(=S)NNC(=O)Nc1cccc(Cl)c1.
What is the InChIKey of 1-(carbamothioylamino)-3-(3-chlorophenyl)urea?
The InChIKey is GCSPSMSICVYIQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN4OS/c9-5-2-1-3-6(4-5)11-8(14)13-12-7(10)15/h1-4H,(H3,10,12,15)(H2,11,13,14).
What are the key properties of 1-(carbamothioylamino)-3-(3-chlorophenyl)urea?
1-(carbamothioylamino)-3-(3-chlorophenyl)urea has a molecular weight of 244.71 g/mol, XLogP of 1.21, 1 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(carbamothioylamino)-3-(3-chlorophenyl)urea is sourced from PubChem (CID 791511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).