1-carbamothioyl-3-[(5-chlorothiophen-2-yl)methyl]urea

C7H8ClN3OS2 — CID 142722527

IUPAC1-carbamothioyl-3-[(5-chlorothiophen-2-yl)methyl]urea
SMILESNC(=S)NC(=O)NCc1ccc(Cl)s1
InChIInChI=1S/C7H8ClN3OS2/c8-5-2-1-4(14-5)3-10-7(12)11-6(9)13/h1-2H,3H2,(H4,9,10,11,12,13)
InChIKeyDLKPWDCSTBBPBX-UHFFFAOYSA-N
MW249.75 g/mol
LogP1.44
Rot. Bonds2

About 1-carbamothioyl-3-[(5-chlorothiophen-2-yl)methyl]urea

1-carbamothioyl-3-[(5-chlorothiophen-2-yl)methyl]urea (PubChem CID 142722527) has the molecular formula C7H8ClN3OS2 and a molecular weight of 249.75 g/mol. Its IUPAC name is 1-carbamothioyl-3-[(5-chlorothiophen-2-yl)methyl]urea.

Molecular Properties

Compound Name1-carbamothioyl-3-[(5-chlorothiophen-2-yl)methyl]urea
PubChem CID142722527
Molecular FormulaC7H8ClN3OS2
Molecular Weight249.75 g/mol
Exact Mass248.98
IUPAC Name1-carbamothioyl-3-[(5-chlorothiophen-2-yl)methyl]urea
SMILESNC(=S)NC(=O)NCc1ccc(Cl)s1
InChIInChI=1S/C7H8ClN3OS2/c8-5-2-1-4(14-5)3-10-7(12)11-6(9)13/h1-2H,3H2,(H4,9,10,11,12,13)
InChIKeyDLKPWDCSTBBPBX-UHFFFAOYSA-N
XLogP1.44
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.75
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-carbamothioyl-3-[(5-chlorothiophen-2-yl)methyl]urea?
The IUPAC name of 1-carbamothioyl-3-[(5-chlorothiophen-2-yl)methyl]urea (CID 142722527) is 1-carbamothioyl-3-[(5-chlorothiophen-2-yl)methyl]urea.
What is the SMILES notation for 1-carbamothioyl-3-[(5-chlorothiophen-2-yl)methyl]urea?
The canonical SMILES for 1-carbamothioyl-3-[(5-chlorothiophen-2-yl)methyl]urea is NC(=S)NC(=O)NCc1ccc(Cl)s1.
What is the InChIKey of 1-carbamothioyl-3-[(5-chlorothiophen-2-yl)methyl]urea?
The InChIKey is DLKPWDCSTBBPBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClN3OS2/c8-5-2-1-4(14-5)3-10-7(12)11-6(9)13/h1-2H,3H2,(H4,9,10,11,12,13).
What are the key properties of 1-carbamothioyl-3-[(5-chlorothiophen-2-yl)methyl]urea?
1-carbamothioyl-3-[(5-chlorothiophen-2-yl)methyl]urea has a molecular weight of 249.75 g/mol, XLogP of 1.44, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamothioyl-3-[(5-chlorothiophen-2-yl)methyl]urea is sourced from PubChem (CID 142722527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).