N-[(4-bromo-3-methylphenyl)carbamothioyl]-1-benzofuran-2-carboxamide

C17H13BrN2O2S — CID 1016910

IUPACN-[(4-bromo-3-methylphenyl)carbamothioyl]-1-benzofuran-2-carboxamide
SMILESCc1cc(NC(=S)NC(=O)c2cc3ccccc3o2)ccc1Br
InChIInChI=1S/C17H13BrN2O2S/c1-10-8-12(6-7-13(10)18)19-17(23)20-16(21)15-9-11-4-2-3-5-14(11)22-15/h2-9H,1H3,(H2,19,20,21,23)
InChIKeyRLBWOQWQTKQOQB-UHFFFAOYSA-N
MW389.27 g/mol
LogP4.63
Rot. Bonds2

About N-[(4-bromo-3-methylphenyl)carbamothioyl]-1-benzofuran-2-carboxamide

N-[(4-bromo-3-methylphenyl)carbamothioyl]-1-benzofuran-2-carboxamide (PubChem CID 1016910) has the molecular formula C17H13BrN2O2S and a molecular weight of 389.27 g/mol. Its IUPAC name is N-[(4-bromo-3-methylphenyl)carbamothioyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(4-bromo-3-methylphenyl)carbamothioyl]-1-benzofuran-2-carboxamide
PubChem CID1016910
Molecular FormulaC17H13BrN2O2S
Molecular Weight389.27 g/mol
Exact Mass387.99
IUPAC NameN-[(4-bromo-3-methylphenyl)carbamothioyl]-1-benzofuran-2-carboxamide
SMILESCc1cc(NC(=S)NC(=O)c2cc3ccccc3o2)ccc1Br
InChIInChI=1S/C17H13BrN2O2S/c1-10-8-12(6-7-13(10)18)19-17(23)20-16(21)15-9-11-4-2-3-5-14(11)22-15/h2-9H,1H3,(H2,19,20,21,23)
InChIKeyRLBWOQWQTKQOQB-UHFFFAOYSA-N
XLogP4.63
TPSA54.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.27
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide
CID 3718880
N-[4-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide
CID 21214835
N-[3-[(2-bromobenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
CID 17112122
N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-1-benzofuran-2-carboxamide
CID 1342731
N-[4-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
CID 17317180
N-[(9-oxofluoren-2-yl)carbamothioyl]-1-benzofuran-2-carboxamide
CID 59786973
N-[[4-(diethylamino)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide
CID 1016545
N-[[5-(furan-2-carbonylamino)-2-methylphenyl]carbamothioyl]-1-benzofuran-2-carboxamide
CID 17098783
N-[4-[(2,5-diiodobenzoyl)carbamothioylamino]-2-methylphenyl]-1-benzofuran-2-carboxamide
CID 21232936
N-[3-[(3-bromobenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
CID 17112130
N-[[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-1-benzofuran-2-carboxamide
CID 5208637
N-[(2-hydroxyphenyl)carbamothioyl]-1-benzofuran-2-carboxamide
CID 822277

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-methylphenyl)carbamothioyl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[(4-bromo-3-methylphenyl)carbamothioyl]-1-benzofuran-2-carboxamide (CID 1016910) is N-[(4-bromo-3-methylphenyl)carbamothioyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[(4-bromo-3-methylphenyl)carbamothioyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[(4-bromo-3-methylphenyl)carbamothioyl]-1-benzofuran-2-carboxamide is Cc1cc(NC(=S)NC(=O)c2cc3ccccc3o2)ccc1Br.
What is the InChIKey of N-[(4-bromo-3-methylphenyl)carbamothioyl]-1-benzofuran-2-carboxamide?
The InChIKey is RLBWOQWQTKQOQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN2O2S/c1-10-8-12(6-7-13(10)18)19-17(23)20-16(21)15-9-11-4-2-3-5-14(11)22-15/h2-9H,1H3,(H2,19,20,21,23).
What are the key properties of N-[(4-bromo-3-methylphenyl)carbamothioyl]-1-benzofuran-2-carboxamide?
N-[(4-bromo-3-methylphenyl)carbamothioyl]-1-benzofuran-2-carboxamide has a molecular weight of 389.27 g/mol, XLogP of 4.63, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-3-methylphenyl)carbamothioyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 1016910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).