N-[[3-[(2-chlorobenzoyl)amino]phenyl]carbamothioyl]thiophene-2-carboxamide

C19H14ClN3O2S2 — CID 1347368

IUPACN-[[3-[(2-chlorobenzoyl)amino]phenyl]carbamothioyl]thiophene-2-carboxamide
SMILESO=C(NC(=S)Nc1cccc(NC(=O)c2ccccc2Cl)c1)c1cccs1
InChIInChI=1S/C19H14ClN3O2S2/c20-15-8-2-1-7-14(15)17(24)21-12-5-3-6-13(11-12)22-19(26)23-18(25)16-9-4-10-27-16/h1-11H,(H,21,24)(H2,22,23,25,26)
InChIKeyHRTSJPMAZCFFQK-UHFFFAOYSA-N
MW415.93 g/mol
LogP4.78
Rot. Bonds4

About N-[[3-[(2-chlorobenzoyl)amino]phenyl]carbamothioyl]thiophene-2-carboxamide

N-[[3-[(2-chlorobenzoyl)amino]phenyl]carbamothioyl]thiophene-2-carboxamide (PubChem CID 1347368) has the molecular formula C19H14ClN3O2S2 and a molecular weight of 415.93 g/mol. Its IUPAC name is N-[[3-[(2-chlorobenzoyl)amino]phenyl]carbamothioyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[3-[(2-chlorobenzoyl)amino]phenyl]carbamothioyl]thiophene-2-carboxamide
PubChem CID1347368
Molecular FormulaC19H14ClN3O2S2
Molecular Weight415.93 g/mol
Exact Mass415.02
IUPAC NameN-[[3-[(2-chlorobenzoyl)amino]phenyl]carbamothioyl]thiophene-2-carboxamide
SMILESO=C(NC(=S)Nc1cccc(NC(=O)c2ccccc2Cl)c1)c1cccs1
InChIInChI=1S/C19H14ClN3O2S2/c20-15-8-2-1-7-14(15)17(24)21-12-5-3-6-13(11-12)22-19(26)23-18(25)16-9-4-10-27-16/h1-11H,(H,21,24)(H2,22,23,25,26)
InChIKeyHRTSJPMAZCFFQK-UHFFFAOYSA-N
XLogP4.78
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.93
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[(2-chlorobenzoyl)amino]phenyl]carbamothioyl]thiophene-2-carboxamide?
The IUPAC name of N-[[3-[(2-chlorobenzoyl)amino]phenyl]carbamothioyl]thiophene-2-carboxamide (CID 1347368) is N-[[3-[(2-chlorobenzoyl)amino]phenyl]carbamothioyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[[3-[(2-chlorobenzoyl)amino]phenyl]carbamothioyl]thiophene-2-carboxamide?
The canonical SMILES for N-[[3-[(2-chlorobenzoyl)amino]phenyl]carbamothioyl]thiophene-2-carboxamide is O=C(NC(=S)Nc1cccc(NC(=O)c2ccccc2Cl)c1)c1cccs1.
What is the InChIKey of N-[[3-[(2-chlorobenzoyl)amino]phenyl]carbamothioyl]thiophene-2-carboxamide?
The InChIKey is HRTSJPMAZCFFQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN3O2S2/c20-15-8-2-1-7-14(15)17(24)21-12-5-3-6-13(11-12)22-19(26)23-18(25)16-9-4-10-27-16/h1-11H,(H,21,24)(H2,22,23,25,26).
What are the key properties of N-[[3-[(2-chlorobenzoyl)amino]phenyl]carbamothioyl]thiophene-2-carboxamide?
N-[[3-[(2-chlorobenzoyl)amino]phenyl]carbamothioyl]thiophene-2-carboxamide has a molecular weight of 415.93 g/mol, XLogP of 4.78, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(2-chlorobenzoyl)amino]phenyl]carbamothioyl]thiophene-2-carboxamide is sourced from PubChem (CID 1347368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).