3-bromo-4-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]benzenecarbothioamide

C14H16BrN3S2 — CID 82804641

IUPAC3-bromo-4-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]benzenecarbothioamide
SMILESCc1nc(C)c(C(C)Nc2ccc(C(N)=S)cc2Br)s1
InChIInChI=1S/C14H16BrN3S2/c1-7-13(20-9(3)17-7)8(2)18-12-5-4-10(14(16)19)6-11(12)15/h4-6,8,18H,1-3H3,(H2,16,19)
InChIKeyWNLSFWHPGLSVRL-UHFFFAOYSA-N
MW370.34 g/mol
LogP4.33
Rot. Bonds4

About 3-bromo-4-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]benzenecarbothioamide

3-bromo-4-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]benzenecarbothioamide (PubChem CID 82804641) has the molecular formula C14H16BrN3S2 and a molecular weight of 370.34 g/mol. Its IUPAC name is 3-bromo-4-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]benzenecarbothioamide.

Molecular Properties

Compound Name3-bromo-4-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]benzenecarbothioamide
PubChem CID82804641
Molecular FormulaC14H16BrN3S2
Molecular Weight370.34 g/mol
Exact Mass369.00
IUPAC Name3-bromo-4-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]benzenecarbothioamide
SMILESCc1nc(C)c(C(C)Nc2ccc(C(N)=S)cc2Br)s1
InChIInChI=1S/C14H16BrN3S2/c1-7-13(20-9(3)17-7)8(2)18-12-5-4-10(14(16)19)6-11(12)15/h4-6,8,18H,1-3H3,(H2,16,19)
InChIKeyWNLSFWHPGLSVRL-UHFFFAOYSA-N
XLogP4.33
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.34
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzenecarbothioamide
CID 82805043
3-bromo-4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]benzenecarbothioamide
CID 82805024
3-bromo-4-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]benzonitrile
CID 63752283
3-bromo-4-[1-(4-methylphenyl)ethylamino]benzenecarbothioamide
CID 82804341
2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-6-methylpyridine-4-carbothioamide
CID 114767412
3-bromo-4-[1-(1,3-thiazol-2-yl)ethylamino]benzenecarbothioamide
CID 82804954
5-bromo-2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]benzonitrile
CID 82707659
2-chloro-1-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]benzene-1,4-diamine
CID 55151089
4-bromo-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-(trifluoromethyl)aniline
CID 63751601
2-amino-3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]benzamide
CID 115545340
3-bromo-4-[1-(2,4-dichlorophenyl)ethylamino]benzenecarbothioamide
CID 82786388
N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2,4-difluoroaniline
CID 63751891

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]benzenecarbothioamide?
The IUPAC name of 3-bromo-4-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]benzenecarbothioamide (CID 82804641) is 3-bromo-4-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]benzenecarbothioamide.
What is the SMILES notation for 3-bromo-4-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]benzenecarbothioamide?
The canonical SMILES for 3-bromo-4-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]benzenecarbothioamide is Cc1nc(C)c(C(C)Nc2ccc(C(N)=S)cc2Br)s1.
What is the InChIKey of 3-bromo-4-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]benzenecarbothioamide?
The InChIKey is WNLSFWHPGLSVRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3S2/c1-7-13(20-9(3)17-7)8(2)18-12-5-4-10(14(16)19)6-11(12)15/h4-6,8,18H,1-3H3,(H2,16,19).
What are the key properties of 3-bromo-4-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]benzenecarbothioamide?
3-bromo-4-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]benzenecarbothioamide has a molecular weight of 370.34 g/mol, XLogP of 4.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]benzenecarbothioamide is sourced from PubChem (CID 82804641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).