1-[benzenecarbonothioyl(methyl)amino]-3-[[benzenecarbonothioyl(methyl)amino]sulfamoyl]urea

C17H19N5O3S3 — CID 87484183

IUPAC1-[benzenecarbonothioyl(methyl)amino]-3-[[benzenecarbonothioyl(methyl)amino]sulfamoyl]urea
SMILESCN(NC(=O)NS(=O)(=O)NN(C)C(=S)c1ccccc1)C(=S)c1ccccc1
InChIInChI=1S/C17H19N5O3S3/c1-21(15(26)13-9-5-3-6-10-13)18-17(23)19-28(24,25)20-22(2)16(27)14-11-7-4-8-12-14/h3-12,20H,1-2H3,(H2,18,19,23)
InChIKeyFHYOTQUAFAEQFT-UHFFFAOYSA-N
MW437.57 g/mol
LogP1.57
Rot. Bonds5

About 1-[benzenecarbonothioyl(methyl)amino]-3-[[benzenecarbonothioyl(methyl)amino]sulfamoyl]urea

1-[benzenecarbonothioyl(methyl)amino]-3-[[benzenecarbonothioyl(methyl)amino]sulfamoyl]urea (PubChem CID 87484183) has the molecular formula C17H19N5O3S3 and a molecular weight of 437.57 g/mol. Its IUPAC name is 1-[benzenecarbonothioyl(methyl)amino]-3-[[benzenecarbonothioyl(methyl)amino]sulfamoyl]urea.

Molecular Properties

Compound Name1-[benzenecarbonothioyl(methyl)amino]-3-[[benzenecarbonothioyl(methyl)amino]sulfamoyl]urea
PubChem CID87484183
Molecular FormulaC17H19N5O3S3
Molecular Weight437.57 g/mol
Exact Mass437.07
IUPAC Name1-[benzenecarbonothioyl(methyl)amino]-3-[[benzenecarbonothioyl(methyl)amino]sulfamoyl]urea
SMILESCN(NC(=O)NS(=O)(=O)NN(C)C(=S)c1ccccc1)C(=S)c1ccccc1
InChIInChI=1S/C17H19N5O3S3/c1-21(15(26)13-9-5-3-6-10-13)18-17(23)19-28(24,25)20-22(2)16(27)14-11-7-4-8-12-14/h3-12,20H,1-2H3,(H2,18,19,23)
InChIKeyFHYOTQUAFAEQFT-UHFFFAOYSA-N
XLogP1.57
TPSA93.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-N',3-N'-bis(benzenecarbonothioyl)-1-N',3-N'-dimethyl-2-methylidenepropanedihydrazide
CID 58532633
3-[2-(benzenecarbonothioyl)-2-methylhydrazinyl]-3-oxopropanamide
CID 89295759
3-N',4-N'-bis(benzenecarbonothioyl)-3-N',4-N'-dimethyl-1H-pyrrole-3,4-dicarbohydrazide
CID 24938048
methyl N-[[2-[2-(benzenecarbonothioyl)-2-methylhydrazinyl]-2-oxoethyl]sulfonylamino]-N-methylcarbamodithioate
CID 87108726
3-N'-(benzenecarbonothioyl)-1-N',3-N'-dimethyl-1-N'-(1-phenylethenyl)propanedihydrazide
CID 143634327
2-N',6-N'-bis(benzenecarbonothioyl)-2-N',6-N'-dimethyl-4-oxopyran-2,6-dicarbohydrazide
CID 58459688
2-N',6-N'-bis(benzenecarbonothioyl)-2-N',6-N'-dimethyl-4-oxooxane-2,6-dicarbohydrazide
CID 24937925
1-N'-(benzenecarbonothioyl)-3-N'-(cyclopropanecarbothioyl)-1-N',3-N',2-trimethylpropanedihydrazide
CID 10156532
3-N'-(benzenecarbonothioyl)-3-N'-methyl-1-N'-(2-methylbenzenecarbothioyl)propanedihydrazide
CID 87273939
1-N'-(benzenecarbonothioyl)-3-N'-ethyl-1-N'-methyl-3-N'-(pyridine-4-carbothioyl)propanedihydrazide
CID 58534595
3-N'-(benzenecarbonothioyl)-1-N'-(cyclohexa-1,3-diene-1-carbothioyl)-1-N',3-N'-dimethylpropanedihydrazide
CID 89295743
3-(benzenecarbonothioyl)-1,1-dimethylurea
CID 13015436

Frequently Asked Questions

What is the IUPAC name of 1-[benzenecarbonothioyl(methyl)amino]-3-[[benzenecarbonothioyl(methyl)amino]sulfamoyl]urea?
The IUPAC name of 1-[benzenecarbonothioyl(methyl)amino]-3-[[benzenecarbonothioyl(methyl)amino]sulfamoyl]urea (CID 87484183) is 1-[benzenecarbonothioyl(methyl)amino]-3-[[benzenecarbonothioyl(methyl)amino]sulfamoyl]urea.
What is the SMILES notation for 1-[benzenecarbonothioyl(methyl)amino]-3-[[benzenecarbonothioyl(methyl)amino]sulfamoyl]urea?
The canonical SMILES for 1-[benzenecarbonothioyl(methyl)amino]-3-[[benzenecarbonothioyl(methyl)amino]sulfamoyl]urea is CN(NC(=O)NS(=O)(=O)NN(C)C(=S)c1ccccc1)C(=S)c1ccccc1.
What is the InChIKey of 1-[benzenecarbonothioyl(methyl)amino]-3-[[benzenecarbonothioyl(methyl)amino]sulfamoyl]urea?
The InChIKey is FHYOTQUAFAEQFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O3S3/c1-21(15(26)13-9-5-3-6-10-13)18-17(23)19-28(24,25)20-22(2)16(27)14-11-7-4-8-12-14/h3-12,20H,1-2H3,(H2,18,19,23).
What are the key properties of 1-[benzenecarbonothioyl(methyl)amino]-3-[[benzenecarbonothioyl(methyl)amino]sulfamoyl]urea?
1-[benzenecarbonothioyl(methyl)amino]-3-[[benzenecarbonothioyl(methyl)amino]sulfamoyl]urea has a molecular weight of 437.57 g/mol, XLogP of 1.57, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[benzenecarbonothioyl(methyl)amino]-3-[[benzenecarbonothioyl(methyl)amino]sulfamoyl]urea is sourced from PubChem (CID 87484183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).