N-(4-bromophenyl)-4-methylbenzenecarbothioamide

C14H12BrNS — CID 3001409

IUPACN-(4-bromophenyl)-4-methylbenzenecarbothioamide
SMILESCc1ccc(C(=S)Nc2ccc(Br)cc2)cc1
InChIInChI=1S/C14H12BrNS/c1-10-2-4-11(5-3-10)14(17)16-13-8-6-12(15)7-9-13/h2-9H,1H3,(H,16,17)
InChIKeyXOPIEKPLDSEEDY-UHFFFAOYSA-N
MW306.23 g/mol
LogP4.55
Rot. Bonds2

About N-(4-bromophenyl)-4-methylbenzenecarbothioamide

N-(4-bromophenyl)-4-methylbenzenecarbothioamide (PubChem CID 3001409) has the molecular formula C14H12BrNS and a molecular weight of 306.23 g/mol. Its IUPAC name is N-(4-bromophenyl)-4-methylbenzenecarbothioamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-4-methylbenzenecarbothioamide
PubChem CID3001409
Molecular FormulaC14H12BrNS
Molecular Weight306.23 g/mol
Exact Mass304.99
IUPAC NameN-(4-bromophenyl)-4-methylbenzenecarbothioamide
SMILESCc1ccc(C(=S)Nc2ccc(Br)cc2)cc1
InChIInChI=1S/C14H12BrNS/c1-10-2-4-11(5-3-10)14(17)16-13-8-6-12(15)7-9-13/h2-9H,1H3,(H,16,17)
InChIKeyXOPIEKPLDSEEDY-UHFFFAOYSA-N
XLogP4.55
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.23
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-(4-bromophenyl)-4-methylbenzenecarbothioamide?
The IUPAC name of N-(4-bromophenyl)-4-methylbenzenecarbothioamide (CID 3001409) is N-(4-bromophenyl)-4-methylbenzenecarbothioamide.
What is the SMILES notation for N-(4-bromophenyl)-4-methylbenzenecarbothioamide?
The canonical SMILES for N-(4-bromophenyl)-4-methylbenzenecarbothioamide is Cc1ccc(C(=S)Nc2ccc(Br)cc2)cc1.
What is the InChIKey of N-(4-bromophenyl)-4-methylbenzenecarbothioamide?
The InChIKey is XOPIEKPLDSEEDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNS/c1-10-2-4-11(5-3-10)14(17)16-13-8-6-12(15)7-9-13/h2-9H,1H3,(H,16,17).
What are the key properties of N-(4-bromophenyl)-4-methylbenzenecarbothioamide?
N-(4-bromophenyl)-4-methylbenzenecarbothioamide has a molecular weight of 306.23 g/mol, XLogP of 4.55, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-4-methylbenzenecarbothioamide is sourced from PubChem (CID 3001409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).