5-chloro-2-[3-(dimethylamino)-4-methylanilino]benzenecarbothioamide

C16H18ClN3S — CID 115377728

IUPAC5-chloro-2-[3-(dimethylamino)-4-methylanilino]benzenecarbothioamide
SMILESCc1ccc(Nc2ccc(Cl)cc2C(N)=S)cc1N(C)C
InChIInChI=1S/C16H18ClN3S/c1-10-4-6-12(9-15(10)20(2)3)19-14-7-5-11(17)8-13(14)16(18)21/h4-9,19H,1-3H3,(H2,18,21)
InChIKeySGOAJGOTPJVNSB-UHFFFAOYSA-N
MW319.86 g/mol
LogP4.09
Rot. Bonds4

About 5-chloro-2-[3-(dimethylamino)-4-methylanilino]benzenecarbothioamide

5-chloro-2-[3-(dimethylamino)-4-methylanilino]benzenecarbothioamide (PubChem CID 115377728) has the molecular formula C16H18ClN3S and a molecular weight of 319.86 g/mol. Its IUPAC name is 5-chloro-2-[3-(dimethylamino)-4-methylanilino]benzenecarbothioamide.

Molecular Properties

Compound Name5-chloro-2-[3-(dimethylamino)-4-methylanilino]benzenecarbothioamide
PubChem CID115377728
Molecular FormulaC16H18ClN3S
Molecular Weight319.86 g/mol
Exact Mass319.09
IUPAC Name5-chloro-2-[3-(dimethylamino)-4-methylanilino]benzenecarbothioamide
SMILESCc1ccc(Nc2ccc(Cl)cc2C(N)=S)cc1N(C)C
InChIInChI=1S/C16H18ClN3S/c1-10-4-6-12(9-15(10)20(2)3)19-14-7-5-11(17)8-13(14)16(18)21/h4-9,19H,1-3H3,(H2,18,21)
InChIKeySGOAJGOTPJVNSB-UHFFFAOYSA-N
XLogP4.09
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.86
LogP ≤ 54.09
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

4-[3-(dimethylamino)-4-methylanilino]-3-fluorobenzenecarbothioamide
CID 115377751
4-chloro-2-(3-chloro-4-methylanilino)benzenecarbothioamide
CID 63513763
5-chloro-2-(3-fluoro-4-methoxyanilino)benzenecarbothioamide
CID 62494355
5-chloro-2-(2,6-dimethylanilino)benzenecarbothioamide
CID 63518350
5-chloro-2-(5-fluoro-2-methylanilino)benzenecarbothioamide
CID 63519745
3-[3-(dimethylamino)-4-methylanilino]pyridazine-4-carbothioamide
CID 115377757
2-(4-fluoro-3-methylanilino)-5-methylbenzenecarbothioamide
CID 107928920
5-chloro-2-(pyrimidin-5-ylamino)benzenecarbothioamide
CID 107588817
5-chloro-2-(2-fluoro-4-methylanilino)benzenecarbothioamide
CID 63518880
5-chloro-2-(2-fluoro-5-methylanilino)benzenecarbothioamide
CID 55224997
1-N-(4-amino-2-fluorophenyl)-3-N,3-N,4-trimethylbenzene-1,3-diamine
CID 115376263
5-chloro-2-[2-(dimethylamino)ethylamino]benzenecarbothioamide
CID 62493997

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[3-(dimethylamino)-4-methylanilino]benzenecarbothioamide?
The IUPAC name of 5-chloro-2-[3-(dimethylamino)-4-methylanilino]benzenecarbothioamide (CID 115377728) is 5-chloro-2-[3-(dimethylamino)-4-methylanilino]benzenecarbothioamide.
What is the SMILES notation for 5-chloro-2-[3-(dimethylamino)-4-methylanilino]benzenecarbothioamide?
The canonical SMILES for 5-chloro-2-[3-(dimethylamino)-4-methylanilino]benzenecarbothioamide is Cc1ccc(Nc2ccc(Cl)cc2C(N)=S)cc1N(C)C.
What is the InChIKey of 5-chloro-2-[3-(dimethylamino)-4-methylanilino]benzenecarbothioamide?
The InChIKey is SGOAJGOTPJVNSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3S/c1-10-4-6-12(9-15(10)20(2)3)19-14-7-5-11(17)8-13(14)16(18)21/h4-9,19H,1-3H3,(H2,18,21).
What are the key properties of 5-chloro-2-[3-(dimethylamino)-4-methylanilino]benzenecarbothioamide?
5-chloro-2-[3-(dimethylamino)-4-methylanilino]benzenecarbothioamide has a molecular weight of 319.86 g/mol, XLogP of 4.09, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[3-(dimethylamino)-4-methylanilino]benzenecarbothioamide is sourced from PubChem (CID 115377728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).