[4-[[4-[2-[(3-chlorophenyl)carbamothioyl]hydrazinyl]-2-formyl-4-oxo-1-sulfanylbutyl]amino]phenyl]sulfamic acid

C18H20ClN5O5S3 — CID 174541612

IUPAC[4-[[4-[2-[(3-chlorophenyl)carbamothioyl]hydrazinyl]-2-formyl-4-oxo-1-sulfanylbutyl]amino]phenyl]sulfamic acid
SMILESO=CC(CC(=O)NNC(=S)Nc1cccc(Cl)c1)C(S)Nc1ccc(NS(=O)(=O)O)cc1
InChIInChI=1S/C18H20ClN5O5S3/c19-12-2-1-3-15(9-12)21-18(31)23-22-16(26)8-11(10-25)17(30)20-13-4-6-14(7-5-13)24-32(27,28)29/h1-7,9-11,17,20,24,30H,8H2,(H,22,26)(H2,21,23,31)(H,27,28,29)
InChIKeyFHKSPWDCTWQSJD-UHFFFAOYSA-N
MW518.04 g/mol
LogP2.45
Rot. Bonds9

About [4-[[4-[2-[(3-chlorophenyl)carbamothioyl]hydrazinyl]-2-formyl-4-oxo-1-sulfanylbutyl]amino]phenyl]sulfamic acid

[4-[[4-[2-[(3-chlorophenyl)carbamothioyl]hydrazinyl]-2-formyl-4-oxo-1-sulfanylbutyl]amino]phenyl]sulfamic acid (PubChem CID 174541612) has the molecular formula C18H20ClN5O5S3 and a molecular weight of 518.04 g/mol. Its IUPAC name is [4-[[4-[2-[(3-chlorophenyl)carbamothioyl]hydrazinyl]-2-formyl-4-oxo-1-sulfanylbutyl]amino]phenyl]sulfamic acid.

Molecular Properties

Compound Name[4-[[4-[2-[(3-chlorophenyl)carbamothioyl]hydrazinyl]-2-formyl-4-oxo-1-sulfanylbutyl]amino]phenyl]sulfamic acid
PubChem CID174541612
Molecular FormulaC18H20ClN5O5S3
Molecular Weight518.04 g/mol
Exact Mass517.03
IUPAC Name[4-[[4-[2-[(3-chlorophenyl)carbamothioyl]hydrazinyl]-2-formyl-4-oxo-1-sulfanylbutyl]amino]phenyl]sulfamic acid
SMILESO=CC(CC(=O)NNC(=S)Nc1cccc(Cl)c1)C(S)Nc1ccc(NS(=O)(=O)O)cc1
InChIInChI=1S/C18H20ClN5O5S3/c19-12-2-1-3-15(9-12)21-18(31)23-22-16(26)8-11(10-25)17(30)20-13-4-6-14(7-5-13)24-32(27,28)29/h1-7,9-11,17,20,24,30H,8H2,(H,22,26)(H2,21,23,31)(H,27,28,29)
InChIKeyFHKSPWDCTWQSJD-UHFFFAOYSA-N
XLogP2.45
TPSA148.66 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.04
LogP ≤ 52.45
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [4-[[4-[2-[(3-chlorophenyl)carbamothioyl]hydrazinyl]-2-formyl-4-oxo-1-sulfanylbutyl]amino]phenyl]sulfamic acid with MolForge

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Related Compounds

1-[(4-anilino-3-formyl-4-sulfanylbutanoyl)amino]-3-(3-methoxyphenyl)thiourea
CID 174556097
1-[(4-anilino-3-formyl-4-sulfanylbutanoyl)amino]-3-(4-nitrophenyl)thiourea
CID 174556090
1-(3-chlorophenyl)-3-(3-phenylpropanoylamino)thiourea
CID 9480196
1-(3-chlorophenyl)-3-[[2-(3-fluorophenyl)acetyl]amino]thiourea
CID 9480319
1-[(5-anilino-3-oxo-5-sulfanylpentanoyl)amino]-3-(4-chlorophenyl)thiourea
CID 141158074
N-[(3-chlorophenyl)carbamothioyl]-2-phenylacetamide
CID 916501
4-anilino-3-formyl-4-sulfanylbutanehydrazide
CID 174556107
1-(3-chlorophenyl)-3-[[2-(3,4-dimethoxyphenyl)acetyl]amino]thiourea
CID 9298340
1-(3-chlorophenyl)-3-[[2-[(Z)-(4-methoxyphenyl)methylideneamino]oxyacetyl]amino]thiourea
CID 9480036
1-(3-chlorophenyl)-3-[3-(2-fluorophenyl)propanoylamino]thiourea
CID 9428355
1-[[2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]-3-(3-chlorophenyl)thiourea
CID 11944489
1-(3-chlorophenyl)-3-[4-(4-ethoxyphenoxy)butanoylamino]thiourea
CID 9480177

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[2-[(3-chlorophenyl)carbamothioyl]hydrazinyl]-2-formyl-4-oxo-1-sulfanylbutyl]amino]phenyl]sulfamic acid?
The IUPAC name of [4-[[4-[2-[(3-chlorophenyl)carbamothioyl]hydrazinyl]-2-formyl-4-oxo-1-sulfanylbutyl]amino]phenyl]sulfamic acid (CID 174541612) is [4-[[4-[2-[(3-chlorophenyl)carbamothioyl]hydrazinyl]-2-formyl-4-oxo-1-sulfanylbutyl]amino]phenyl]sulfamic acid.
What is the SMILES notation for [4-[[4-[2-[(3-chlorophenyl)carbamothioyl]hydrazinyl]-2-formyl-4-oxo-1-sulfanylbutyl]amino]phenyl]sulfamic acid?
The canonical SMILES for [4-[[4-[2-[(3-chlorophenyl)carbamothioyl]hydrazinyl]-2-formyl-4-oxo-1-sulfanylbutyl]amino]phenyl]sulfamic acid is O=CC(CC(=O)NNC(=S)Nc1cccc(Cl)c1)C(S)Nc1ccc(NS(=O)(=O)O)cc1.
What is the InChIKey of [4-[[4-[2-[(3-chlorophenyl)carbamothioyl]hydrazinyl]-2-formyl-4-oxo-1-sulfanylbutyl]amino]phenyl]sulfamic acid?
The InChIKey is FHKSPWDCTWQSJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN5O5S3/c19-12-2-1-3-15(9-12)21-18(31)23-22-16(26)8-11(10-25)17(30)20-13-4-6-14(7-5-13)24-32(27,28)29/h1-7,9-11,17,20,24,30H,8H2,(H,22,26)(H2,21,23,31)(H,27,28,29).
What are the key properties of [4-[[4-[2-[(3-chlorophenyl)carbamothioyl]hydrazinyl]-2-formyl-4-oxo-1-sulfanylbutyl]amino]phenyl]sulfamic acid?
[4-[[4-[2-[(3-chlorophenyl)carbamothioyl]hydrazinyl]-2-formyl-4-oxo-1-sulfanylbutyl]amino]phenyl]sulfamic acid has a molecular weight of 518.04 g/mol, XLogP of 2.45, 9 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[2-[(3-chlorophenyl)carbamothioyl]hydrazinyl]-2-formyl-4-oxo-1-sulfanylbutyl]amino]phenyl]sulfamic acid is sourced from PubChem (CID 174541612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).