1-(5-methylthiophen-2-yl)-3-[(4-sulfamoylphenyl)carbamothioyl]urea

C13H14N4O3S3 — CID 122179670

IUPAC1-(5-methylthiophen-2-yl)-3-[(4-sulfamoylphenyl)carbamothioyl]urea
SMILESCc1ccc(NC(=O)NC(=S)Nc2ccc(S(N)(=O)=O)cc2)s1
InChIInChI=1S/C13H14N4O3S3/c1-8-2-7-11(22-8)16-12(18)17-13(21)15-9-3-5-10(6-4-9)23(14,19)20/h2-7H,1H3,(H2,14,19,20)(H3,15,16,17,18,21)
InChIKeyKDLHZOUKCGKFBI-UHFFFAOYSA-N
MW370.48 g/mol
LogP2.22
Rot. Bonds3

About 1-(5-methylthiophen-2-yl)-3-[(4-sulfamoylphenyl)carbamothioyl]urea

1-(5-methylthiophen-2-yl)-3-[(4-sulfamoylphenyl)carbamothioyl]urea (PubChem CID 122179670) has the molecular formula C13H14N4O3S3 and a molecular weight of 370.48 g/mol. Its IUPAC name is 1-(5-methylthiophen-2-yl)-3-[(4-sulfamoylphenyl)carbamothioyl]urea.

Molecular Properties

Compound Name1-(5-methylthiophen-2-yl)-3-[(4-sulfamoylphenyl)carbamothioyl]urea
PubChem CID122179670
Molecular FormulaC13H14N4O3S3
Molecular Weight370.48 g/mol
Exact Mass370.02
IUPAC Name1-(5-methylthiophen-2-yl)-3-[(4-sulfamoylphenyl)carbamothioyl]urea
SMILESCc1ccc(NC(=O)NC(=S)Nc2ccc(S(N)(=O)=O)cc2)s1
InChIInChI=1S/C13H14N4O3S3/c1-8-2-7-11(22-8)16-12(18)17-13(21)15-9-3-5-10(6-4-9)23(14,19)20/h2-7H,1H3,(H2,14,19,20)(H3,15,16,17,18,21)
InChIKeyKDLHZOUKCGKFBI-UHFFFAOYSA-N
XLogP2.22
TPSA113.32 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.48
LogP ≤ 52.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-sulfamoylphenyl)carbamothioyl]thiophene-2-carboxamide
CID 1828675
N-(4-chlorophenyl)-N'-[4-(isopropylsulfonyl)-2-thienyl]urea
CID 2820034
{4-[4-(Carbamothioylamino)benzenesulfonyl]phenyl}thiourea
CID 3101731
N-[({4-[(dimethylamino)sulfonyl]phenyl}amino)carbonothioyl]-2-thiophenecarboxamide
CID 2142268
1-(3-Fluorophenyl)-3-[(4-sulfamoylphenyl)carbamothioyl]urea
CID 122179667
N-(4-{[(2,5-dimethyl-3-thienyl)sulfonyl]amino}phenyl)acetamide
CID 715043
N-[(4-sulfamoylphenyl)carbamothioyl]acetamide
CID 974380
(E)-N-[[4-(diaminomethylideneamino)sulfonylphenyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 1976508
1-(3-Chlorophenyl)-3-(4-propan-2-ylsulfonylthiophen-2-yl)urea
CID 2820049
4-({[(Thien-2-ylmethyl)amino]carbothioyl}amino)benzenesulfonamide
CID 3891817
(E)-N-[(4-sulfamoylphenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 5752022
1,1-dioxo-2-phenyl-4H-thieno[3,4-e][1,2,4]thiadiazin-3-one
CID 476264

Frequently Asked Questions

What is the IUPAC name of 1-(5-methylthiophen-2-yl)-3-[(4-sulfamoylphenyl)carbamothioyl]urea?
The IUPAC name of 1-(5-methylthiophen-2-yl)-3-[(4-sulfamoylphenyl)carbamothioyl]urea (CID 122179670) is 1-(5-methylthiophen-2-yl)-3-[(4-sulfamoylphenyl)carbamothioyl]urea.
What is the SMILES notation for 1-(5-methylthiophen-2-yl)-3-[(4-sulfamoylphenyl)carbamothioyl]urea?
The canonical SMILES for 1-(5-methylthiophen-2-yl)-3-[(4-sulfamoylphenyl)carbamothioyl]urea is Cc1ccc(NC(=O)NC(=S)Nc2ccc(S(N)(=O)=O)cc2)s1.
What is the InChIKey of 1-(5-methylthiophen-2-yl)-3-[(4-sulfamoylphenyl)carbamothioyl]urea?
The InChIKey is KDLHZOUKCGKFBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3S3/c1-8-2-7-11(22-8)16-12(18)17-13(21)15-9-3-5-10(6-4-9)23(14,19)20/h2-7H,1H3,(H2,14,19,20)(H3,15,16,17,18,21).
What are the key properties of 1-(5-methylthiophen-2-yl)-3-[(4-sulfamoylphenyl)carbamothioyl]urea?
1-(5-methylthiophen-2-yl)-3-[(4-sulfamoylphenyl)carbamothioyl]urea has a molecular weight of 370.48 g/mol, XLogP of 2.22, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methylthiophen-2-yl)-3-[(4-sulfamoylphenyl)carbamothioyl]urea is sourced from PubChem (CID 122179670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).