4-bromo-N-methylbenzenecarbothioamide

C8H8BrNS — CID 71424085

IUPAC4-bromo-N-methylbenzenecarbothioamide
SMILESCNC(=S)c1ccc(Br)cc1
InChIInChI=1S/C8H8BrNS/c1-10-8(11)6-2-4-7(9)5-3-6/h2-5H,1H3,(H,10,11)
InChIKeyDOIJKYRDEVQOTI-UHFFFAOYSA-N
MW230.13 g/mol
LogP2.34
Rot. Bonds1

About 4-bromo-N-methylbenzenecarbothioamide

4-bromo-N-methylbenzenecarbothioamide (PubChem CID 71424085) has the molecular formula C8H8BrNS and a molecular weight of 230.13 g/mol. Its IUPAC name is 4-bromo-N-methylbenzenecarbothioamide.

Molecular Properties

Compound Name4-bromo-N-methylbenzenecarbothioamide
PubChem CID71424085
Molecular FormulaC8H8BrNS
Molecular Weight230.13 g/mol
Exact Mass228.96
IUPAC Name4-bromo-N-methylbenzenecarbothioamide
SMILESCNC(=S)c1ccc(Br)cc1
InChIInChI=1S/C8H8BrNS/c1-10-8(11)6-2-4-7(9)5-3-6/h2-5H,1H3,(H,10,11)
InChIKeyDOIJKYRDEVQOTI-UHFFFAOYSA-N
XLogP2.34
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.13
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(4-bromobenzenecarbothioyl)carbamic acid
CID 174856850
methyl 4-bromobenzenecarbodithioate
CID 14982611
1-bromo-4-[1,2,2-tris(4-bromophenyl)ethenyl]benzene
CID 11828419
1-(4-bromobenzenecarbothioyl)-3-phenylurea
CID 5007969
[4-[(4-bromophenyl)carbamothioyl]phenyl] N,N-diethylcarbamate
CID 5471248
1-(4-bromophenyl)-2-(tert-butylamino)propan-1-one
CID 44542509
(2R)-2-[1-(4-bromophenyl)ethylamino]-N-methylpropanamide
CID 103740453
1-bromo-4-(1-methoxyprop-1-enyl)benzene
CID 131859636
2-amino-N-methylbenzenecarbothioamide
CID 10797150
1-bromo-4-[(Z)-4-(4-bromophenyl)hex-3-en-3-yl]benzene
CID 6376326
1-bromo-4-but-2-en-2-ylbenzene
CID 72775371
(Z)-1-(4-bromophenyl)prop-1-ene-1,2-dithiol
CID 88897319

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-methylbenzenecarbothioamide?
The IUPAC name of 4-bromo-N-methylbenzenecarbothioamide (CID 71424085) is 4-bromo-N-methylbenzenecarbothioamide.
What is the SMILES notation for 4-bromo-N-methylbenzenecarbothioamide?
The canonical SMILES for 4-bromo-N-methylbenzenecarbothioamide is CNC(=S)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-methylbenzenecarbothioamide?
The InChIKey is DOIJKYRDEVQOTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrNS/c1-10-8(11)6-2-4-7(9)5-3-6/h2-5H,1H3,(H,10,11).
What are the key properties of 4-bromo-N-methylbenzenecarbothioamide?
4-bromo-N-methylbenzenecarbothioamide has a molecular weight of 230.13 g/mol, XLogP of 2.34, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-methylbenzenecarbothioamide is sourced from PubChem (CID 71424085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).