1-[(E)-1-[5-(3-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-3-(4-sulfamoylphenyl)thiourea

C19H17ClN4O3S3 — CID 59693252

IUPAC1-[(E)-1-[5-(3-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-3-(4-sulfamoylphenyl)thiourea
SMILESC/C(=N\NC(=S)Nc1ccc(S(N)(=O)=O)cc1)c1csc(-c2cccc(Cl)c2)c1O
InChIInChI=1S/C19H17ClN4O3S3/c1-11(16-10-29-18(17(16)25)12-3-2-4-13(20)9-12)23-24-19(28)22-14-5-7-15(8-6-14)30(21,26)27/h2-10,25H,1H3,(H2,21,26,27)(H2,22,24,28)/b23-11+
InChIKeyPDADHSPKORIPSW-FOKLQQMPSA-N
MW481.02 g/mol
LogP4.13
Rot. Bonds5

About 1-[(E)-1-[5-(3-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-3-(4-sulfamoylphenyl)thiourea

1-[(E)-1-[5-(3-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-3-(4-sulfamoylphenyl)thiourea (PubChem CID 59693252) has the molecular formula C19H17ClN4O3S3 and a molecular weight of 481.02 g/mol. Its IUPAC name is 1-[(E)-1-[5-(3-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-3-(4-sulfamoylphenyl)thiourea.

Molecular Properties

Compound Name1-[(E)-1-[5-(3-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-3-(4-sulfamoylphenyl)thiourea
PubChem CID59693252
Molecular FormulaC19H17ClN4O3S3
Molecular Weight481.02 g/mol
Exact Mass480.02
IUPAC Name1-[(E)-1-[5-(3-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-3-(4-sulfamoylphenyl)thiourea
SMILESC/C(=N\NC(=S)Nc1ccc(S(N)(=O)=O)cc1)c1csc(-c2cccc(Cl)c2)c1O
InChIInChI=1S/C19H17ClN4O3S3/c1-11(16-10-29-18(17(16)25)12-3-2-4-13(20)9-12)23-24-19(28)22-14-5-7-15(8-6-14)30(21,26)27/h2-10,25H,1H3,(H2,21,26,27)(H2,22,24,28)/b23-11+
InChIKeyPDADHSPKORIPSW-FOKLQQMPSA-N
XLogP4.13
TPSA116.81 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.02
LogP ≤ 54.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

iodo 4-[[(E)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioylamino]benzenesulfonate
CID 172940175
1-[(Z)-1-pyridin-2-ylethylideneamino]-3-(4-sulfamoylphenyl)thiourea
CID 5464849
N-[(E)-1-[4-hydroxy-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]ethylideneamino]-2-(4-sulfamoylphenyl)ethanethioamide
CID 58209774
1-[(Z)-1-[5-(3,4-dichlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-3-(3-oxo-4H-1,4-benzoxazin-6-yl)thiourea
CID 16657097
2-chloro-4-[[(E)-1-[4-hydroxy-5-[4-(trifluoromethoxy)phenyl]thiophen-3-yl]ethylideneamino]carbamothioylamino]benzoic acid
CID 58636425
methyl 4-[[(E)-1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]carbamothioylamino]-2-nitrobenzoate
CID 59693205
4-[[(E)-1-[4-hydroxy-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]ethylideneamino]carbamothioylamino]-2-nitrobenzoic acid
CID 59693185
1-[5-[2-[1-[5-(3-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]acetyl]thiophen-2-yl]-3-methylbutan-1-one
CID 159273449
1-(3-chlorophenyl)-3-[1-[6-[N-[(3-chlorophenyl)carbamothioylamino]-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]thiourea
CID 3005049
1-(3-chloro-4-methylphenyl)-3-(4-sulfamoylphenyl)thiourea
CID 2212502
4-[3-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-2-sulfanylidenepropyl]benzenesulfonamide
CID 58209703
CID 159039825
CID 159039825

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-1-[5-(3-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-3-(4-sulfamoylphenyl)thiourea?
The IUPAC name of 1-[(E)-1-[5-(3-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-3-(4-sulfamoylphenyl)thiourea (CID 59693252) is 1-[(E)-1-[5-(3-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-3-(4-sulfamoylphenyl)thiourea.
What is the SMILES notation for 1-[(E)-1-[5-(3-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-3-(4-sulfamoylphenyl)thiourea?
The canonical SMILES for 1-[(E)-1-[5-(3-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-3-(4-sulfamoylphenyl)thiourea is C/C(=N\NC(=S)Nc1ccc(S(N)(=O)=O)cc1)c1csc(-c2cccc(Cl)c2)c1O.
What is the InChIKey of 1-[(E)-1-[5-(3-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-3-(4-sulfamoylphenyl)thiourea?
The InChIKey is PDADHSPKORIPSW-FOKLQQMPSA-N. The full InChI is InChI=1S/C19H17ClN4O3S3/c1-11(16-10-29-18(17(16)25)12-3-2-4-13(20)9-12)23-24-19(28)22-14-5-7-15(8-6-14)30(21,26)27/h2-10,25H,1H3,(H2,21,26,27)(H2,22,24,28)/b23-11+.
What are the key properties of 1-[(E)-1-[5-(3-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-3-(4-sulfamoylphenyl)thiourea?
1-[(E)-1-[5-(3-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-3-(4-sulfamoylphenyl)thiourea has a molecular weight of 481.02 g/mol, XLogP of 4.13, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-1-[5-(3-chlorophenyl)-4-hydroxythiophen-3-yl]ethylideneamino]-3-(4-sulfamoylphenyl)thiourea is sourced from PubChem (CID 59693252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).