N-[4-[(2,4-dichlorobenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide

C19H13Cl2N3O2S2 — CID 1342504

IUPACN-[4-[(2,4-dichlorobenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide
SMILESO=C(Nc1ccc(NC(=S)NC(=O)c2ccc(Cl)cc2Cl)cc1)c1cccs1
InChIInChI=1S/C19H13Cl2N3O2S2/c20-11-3-8-14(15(21)10-11)17(25)24-19(27)23-13-6-4-12(5-7-13)22-18(26)16-2-1-9-28-16/h1-10H,(H,22,26)(H2,23,24,25,27)
InChIKeyWRANMRVWSWPYTM-UHFFFAOYSA-N
MW450.37 g/mol
LogP5.43
Rot. Bonds4

About N-[4-[(2,4-dichlorobenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide

N-[4-[(2,4-dichlorobenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide (PubChem CID 1342504) has the molecular formula C19H13Cl2N3O2S2 and a molecular weight of 450.37 g/mol. Its IUPAC name is N-[4-[(2,4-dichlorobenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(2,4-dichlorobenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide
PubChem CID1342504
Molecular FormulaC19H13Cl2N3O2S2
Molecular Weight450.37 g/mol
Exact Mass448.98
IUPAC NameN-[4-[(2,4-dichlorobenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide
SMILESO=C(Nc1ccc(NC(=S)NC(=O)c2ccc(Cl)cc2Cl)cc1)c1cccs1
InChIInChI=1S/C19H13Cl2N3O2S2/c20-11-3-8-14(15(21)10-11)17(25)24-19(27)23-13-6-4-12(5-7-13)22-18(26)16-2-1-9-28-16/h1-10H,(H,22,26)(H2,23,24,25,27)
InChIKeyWRANMRVWSWPYTM-UHFFFAOYSA-N
XLogP5.43
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.37
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[(2,4-dichlorobenzoyl)amino]phenyl]thiophene-2-carboxamide
CID 2280085
N-[4-[2-(2,4-dichlorophenoxy)propanoylcarbamothioylamino]phenyl]thiophene-2-carboxamide
CID 4204410
N-(phenylcarbamothioyl)thiophene-2-carboxamide
CID 817333
1-(4-chlorophenyl)-3-(thiophene-2-carbonylamino)thiourea
CID 848929
N-[(5-chloro-2-methylphenyl)carbamothioyl]thiophene-2-carboxamide
CID 4937653
N-[(4-chloro-2-methylphenyl)carbamothioyl]thiophene-2-carboxamide
CID 19187838
N-[2-[(4-bromophenyl)carbamoyl]-5-chlorophenyl]thiophene-2-carboxamide
CID 142141961
2,4-dichloro-N-[(3-hydroxyphenyl)carbamothioyl]benzamide
CID 4939146
2,4-dichloro-N-[(4-ethoxyphenyl)carbamothioyl]benzamide
CID 1340247
N-[[4-[acetyl(methyl)amino]phenyl]carbamothioyl]-2,4-dichlorobenzamide
CID 1014380
N-[4-[(3,4,5-trimethoxybenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide
CID 3143413
N-[4-(butanoylcarbamothioylamino)phenyl]thiophene-2-carboxamide
CID 823741

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2,4-dichlorobenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-[(2,4-dichlorobenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide (CID 1342504) is N-[4-[(2,4-dichlorobenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-[(2,4-dichlorobenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-[(2,4-dichlorobenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide is O=C(Nc1ccc(NC(=S)NC(=O)c2ccc(Cl)cc2Cl)cc1)c1cccs1.
What is the InChIKey of N-[4-[(2,4-dichlorobenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide?
The InChIKey is WRANMRVWSWPYTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl2N3O2S2/c20-11-3-8-14(15(21)10-11)17(25)24-19(27)23-13-6-4-12(5-7-13)22-18(26)16-2-1-9-28-16/h1-10H,(H,22,26)(H2,23,24,25,27).
What are the key properties of N-[4-[(2,4-dichlorobenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide?
N-[4-[(2,4-dichlorobenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide has a molecular weight of 450.37 g/mol, XLogP of 5.43, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2,4-dichlorobenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 1342504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).