N-[5-[(benzylcarbamothioylamino)carbamoyl]-2-chlorophenyl]thiophene-2-carboxamide

C20H17ClN4O2S2 — CID 26837214

IUPACN-[5-[(benzylcarbamothioylamino)carbamoyl]-2-chlorophenyl]thiophene-2-carboxamide
SMILESO=C(NNC(=S)NCc1ccccc1)c1ccc(Cl)c(NC(=O)c2cccs2)c1
InChIInChI=1S/C20H17ClN4O2S2/c21-15-9-8-14(11-16(15)23-19(27)17-7-4-10-29-17)18(26)24-25-20(28)22-12-13-5-2-1-3-6-13/h1-11H,12H2,(H,23,27)(H,24,26)(H2,22,25,28)
InChIKeyQPYGLNXISAVPPW-UHFFFAOYSA-N
MW444.97 g/mol
LogP3.96
Rot. Bonds5

About N-[5-[(benzylcarbamothioylamino)carbamoyl]-2-chlorophenyl]thiophene-2-carboxamide

N-[5-[(benzylcarbamothioylamino)carbamoyl]-2-chlorophenyl]thiophene-2-carboxamide (PubChem CID 26837214) has the molecular formula C20H17ClN4O2S2 and a molecular weight of 444.97 g/mol. Its IUPAC name is N-[5-[(benzylcarbamothioylamino)carbamoyl]-2-chlorophenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[5-[(benzylcarbamothioylamino)carbamoyl]-2-chlorophenyl]thiophene-2-carboxamide
PubChem CID26837214
Molecular FormulaC20H17ClN4O2S2
Molecular Weight444.97 g/mol
Exact Mass444.05
IUPAC NameN-[5-[(benzylcarbamothioylamino)carbamoyl]-2-chlorophenyl]thiophene-2-carboxamide
SMILESO=C(NNC(=S)NCc1ccccc1)c1ccc(Cl)c(NC(=O)c2cccs2)c1
InChIInChI=1S/C20H17ClN4O2S2/c21-15-9-8-14(11-16(15)23-19(27)17-7-4-10-29-17)18(26)24-25-20(28)22-12-13-5-2-1-3-6-13/h1-11H,12H2,(H,23,27)(H,24,26)(H2,22,25,28)
InChIKeyQPYGLNXISAVPPW-UHFFFAOYSA-N
XLogP3.96
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.97
LogP ≤ 53.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

N-[2-chloro-5-[(3-chlorophenyl)methylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 46798645
N-[5-(acetamidocarbamoyl)-2-chlorophenyl]thiophene-2-carboxamide
CID 43006993
N-[2-chloro-5-(pyridin-3-ylmethylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 26591240
N-[2-chloro-5-[[4-(pyridin-2-ylmethoxy)phenyl]methylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 55957894
N-[2-chloro-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 55339455
N-[2-chloro-5-(dimethylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 27678340
N-[5-[[3-(butanoylamino)phenyl]methylcarbamoyl]-2-chlorophenyl]thiophene-2-carboxamide
CID 60514903
N-[5-[(1-benzylpiperidin-4-yl)carbamoyl]-2-chlorophenyl]thiophene-2-carboxamide
CID 27673293
N-[2-chloro-5-(pyridin-4-ylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 27700085
4-chloro-3-(thiophene-2-carbonylcarbamothioylamino)benzoate
CID 6953019
N-[2-chloro-5-[(1-phenylcyclobutyl)carbamoyl]phenyl]thiophene-2-carboxamide
CID 55461957
4-[[4-chloro-3-(thiophene-2-carbonylamino)benzoyl]amino]pentanoic acid
CID 102561133

Frequently Asked Questions

What is the IUPAC name of N-[5-[(benzylcarbamothioylamino)carbamoyl]-2-chlorophenyl]thiophene-2-carboxamide?
The IUPAC name of N-[5-[(benzylcarbamothioylamino)carbamoyl]-2-chlorophenyl]thiophene-2-carboxamide (CID 26837214) is N-[5-[(benzylcarbamothioylamino)carbamoyl]-2-chlorophenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[5-[(benzylcarbamothioylamino)carbamoyl]-2-chlorophenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[5-[(benzylcarbamothioylamino)carbamoyl]-2-chlorophenyl]thiophene-2-carboxamide is O=C(NNC(=S)NCc1ccccc1)c1ccc(Cl)c(NC(=O)c2cccs2)c1.
What is the InChIKey of N-[5-[(benzylcarbamothioylamino)carbamoyl]-2-chlorophenyl]thiophene-2-carboxamide?
The InChIKey is QPYGLNXISAVPPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O2S2/c21-15-9-8-14(11-16(15)23-19(27)17-7-4-10-29-17)18(26)24-25-20(28)22-12-13-5-2-1-3-6-13/h1-11H,12H2,(H,23,27)(H,24,26)(H2,22,25,28).
What are the key properties of N-[5-[(benzylcarbamothioylamino)carbamoyl]-2-chlorophenyl]thiophene-2-carboxamide?
N-[5-[(benzylcarbamothioylamino)carbamoyl]-2-chlorophenyl]thiophene-2-carboxamide has a molecular weight of 444.97 g/mol, XLogP of 3.96, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(benzylcarbamothioylamino)carbamoyl]-2-chlorophenyl]thiophene-2-carboxamide is sourced from PubChem (CID 26837214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).