N-[[(3-chlorobenzoyl)amino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide

C15H12ClN3O2S2 — CID 5208020

IUPACN-[[(3-chlorobenzoyl)amino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
SMILESO=C(C=Cc1cccs1)NC(=S)NNC(=O)c1cccc(Cl)c1
InChIInChI=1S/C15H12ClN3O2S2/c16-11-4-1-3-10(9-11)14(21)18-19-15(22)17-13(20)7-6-12-5-2-8-23-12/h1-9H,(H,18,21)(H2,17,19,20,22)
InChIKeySWLOZJSRYJMCPE-UHFFFAOYSA-N
MW365.87 g/mol
LogP2.75
Rot. Bonds3

About N-[[(3-chlorobenzoyl)amino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide

N-[[(3-chlorobenzoyl)amino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide (PubChem CID 5208020) has the molecular formula C15H12ClN3O2S2 and a molecular weight of 365.87 g/mol. Its IUPAC name is N-[[(3-chlorobenzoyl)amino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound NameN-[[(3-chlorobenzoyl)amino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
PubChem CID5208020
Molecular FormulaC15H12ClN3O2S2
Molecular Weight365.87 g/mol
Exact Mass365.01
IUPAC NameN-[[(3-chlorobenzoyl)amino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
SMILESO=C(C=Cc1cccs1)NC(=S)NNC(=O)c1cccc(Cl)c1
InChIInChI=1S/C15H12ClN3O2S2/c16-11-4-1-3-10(9-11)14(21)18-19-15(22)17-13(20)7-6-12-5-2-8-23-12/h1-9H,(H,18,21)(H2,17,19,20,22)
InChIKeySWLOZJSRYJMCPE-UHFFFAOYSA-N
XLogP2.75
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.87
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_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

N-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 5208021
N-[[(2-chlorobenzoyl)amino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 5208024
N-[[(3-chlorobenzoyl)amino]carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 4510328
N-[[(3-chlorobenzoyl)amino]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 5184026
(E)-N-[[(2-methylbenzoyl)amino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 6301421
4-chloro-N'-[(E)-3-thiophen-2-ylprop-2-enoyl]benzohydrazide
CID 922928
N-[[(3-chlorobenzoyl)amino]carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 3503690
4-tert-butyl-N-[4-[[[(E)-3-thiophen-2-ylprop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]benzamide
CID 6274889
(E)-N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 6234868
N-[4-[[[(E)-3-thiophen-2-ylprop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]cyclopropanecarboxamide
CID 6301733
N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 5208272
N'-[(E)-3-(5-bromothiophen-2-yl)prop-2-enoyl]-3-chlorobenzohydrazide
CID 9475553

Frequently Asked Questions

What is the IUPAC name of N-[[(3-chlorobenzoyl)amino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of N-[[(3-chlorobenzoyl)amino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide (CID 5208020) is N-[[(3-chlorobenzoyl)amino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for N-[[(3-chlorobenzoyl)amino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for N-[[(3-chlorobenzoyl)amino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide is O=C(C=Cc1cccs1)NC(=S)NNC(=O)c1cccc(Cl)c1.
What is the InChIKey of N-[[(3-chlorobenzoyl)amino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide?
The InChIKey is SWLOZJSRYJMCPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O2S2/c16-11-4-1-3-10(9-11)14(21)18-19-15(22)17-13(20)7-6-12-5-2-8-23-12/h1-9H,(H,18,21)(H2,17,19,20,22).
What are the key properties of N-[[(3-chlorobenzoyl)amino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide?
N-[[(3-chlorobenzoyl)amino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide has a molecular weight of 365.87 g/mol, XLogP of 2.75, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3-chlorobenzoyl)amino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 5208020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).