N-[(5-bromo-2-pyridinyl)carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide

C15H11BrClN3OS — CID 1345680

IUPACN-[(5-bromo-2-pyridinyl)carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide
SMILESO=C(C=Cc1ccc(Cl)cc1)NC(=S)Nc1ccc(Br)cn1
InChIInChI=1S/C15H11BrClN3OS/c16-11-4-7-13(18-9-11)19-15(22)20-14(21)8-3-10-1-5-12(17)6-2-10/h1-9H,(H2,18,19,20,21,22)
InChIKeyINRKONIHSPEOPK-UHFFFAOYSA-N
MW396.70 g/mol
LogP4.02
Rot. Bonds3

About N-[(5-bromo-2-pyridinyl)carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide

N-[(5-bromo-2-pyridinyl)carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide (PubChem CID 1345680) has the molecular formula C15H11BrClN3OS and a molecular weight of 396.70 g/mol. Its IUPAC name is N-[(5-bromo-2-pyridinyl)carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[(5-bromo-2-pyridinyl)carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide
PubChem CID1345680
Molecular FormulaC15H11BrClN3OS
Molecular Weight396.70 g/mol
Exact Mass394.95
IUPAC NameN-[(5-bromo-2-pyridinyl)carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide
SMILESO=C(C=Cc1ccc(Cl)cc1)NC(=S)Nc1ccc(Br)cn1
InChIInChI=1S/C15H11BrClN3OS/c16-11-4-7-13(18-9-11)19-15(22)20-14(21)8-3-10-1-5-12(17)6-2-10/h1-9H,(H2,18,19,20,21,22)
InChIKeyINRKONIHSPEOPK-UHFFFAOYSA-N
XLogP4.02
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.70
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(5-bromo-2-pyridinyl)-3-(4-chlorophenyl)prop-2-enamide
CID 800746
1-(5-bromo-2-pyridinyl)-3-[(4-chlorophenyl)methyl]thiourea
CID 2209123
(Z)-N-[(5-chloro-2-pyridinyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 2205813
N-(5-bromopyrazin-2-yl)-3-(4-chlorophenyl)prop-2-enamide
CID 77072567
(E)-3-(4-chlorophenyl)-N-[(2,4-dichlorophenyl)carbamothioyl]prop-2-enamide
CID 2209824
3-(4-chlorophenyl)-N-[(2-hydroxyphenyl)carbamothioyl]prop-2-enamide
CID 884280
N-[(4-chlorophenyl)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide
CID 920811
(E)-N-(4-bromo-2-pyridinyl)-3-(4-chlorophenyl)prop-2-enamide
CID 102820557
(E)-N-[(4-chlorophenyl)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide
CID 920812
(3R)-3-[(5-bromo-2-pyridinyl)carbamothioylamino]-3-(4-chlorophenyl)propanoic acid
CID 100570925
3-[(5-bromo-2-pyridinyl)carbamothioylamino]-3-(4-chlorophenyl)propanoic acid
CID 133203527
3-(4-bromophenyl)-N-(5-methyl-2-pyridinyl)prop-2-enamide
CID 897837

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-pyridinyl)carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide?
The IUPAC name of N-[(5-bromo-2-pyridinyl)carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide (CID 1345680) is N-[(5-bromo-2-pyridinyl)carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide.
What is the SMILES notation for N-[(5-bromo-2-pyridinyl)carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide?
The canonical SMILES for N-[(5-bromo-2-pyridinyl)carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide is O=C(C=Cc1ccc(Cl)cc1)NC(=S)Nc1ccc(Br)cn1.
What is the InChIKey of N-[(5-bromo-2-pyridinyl)carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide?
The InChIKey is INRKONIHSPEOPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrClN3OS/c16-11-4-7-13(18-9-11)19-15(22)20-14(21)8-3-10-1-5-12(17)6-2-10/h1-9H,(H2,18,19,20,21,22).
What are the key properties of N-[(5-bromo-2-pyridinyl)carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide?
N-[(5-bromo-2-pyridinyl)carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide has a molecular weight of 396.70 g/mol, XLogP of 4.02, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-pyridinyl)carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide is sourced from PubChem (CID 1345680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).