3-chloro-4-[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]benzenecarbothioamide

C13H14ClN3OS — CID 106388558

IUPAC3-chloro-4-[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]benzenecarbothioamide
SMILESCc1cnc(C(C)Nc2ccc(C(N)=S)cc2Cl)o1
InChIInChI=1S/C13H14ClN3OS/c1-7-6-16-13(18-7)8(2)17-11-4-3-9(12(15)19)5-10(11)14/h3-6,8,17H,1-2H3,(H2,15,19)
InChIKeyNYANEQGBILKYJE-UHFFFAOYSA-N
MW295.80 g/mol
LogP3.44
Rot. Bonds4

About 3-chloro-4-[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]benzenecarbothioamide

3-chloro-4-[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]benzenecarbothioamide (PubChem CID 106388558) has the molecular formula C13H14ClN3OS and a molecular weight of 295.80 g/mol. Its IUPAC name is 3-chloro-4-[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]benzenecarbothioamide.

Molecular Properties

Compound Name3-chloro-4-[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]benzenecarbothioamide
PubChem CID106388558
Molecular FormulaC13H14ClN3OS
Molecular Weight295.80 g/mol
Exact Mass295.05
IUPAC Name3-chloro-4-[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]benzenecarbothioamide
SMILESCc1cnc(C(C)Nc2ccc(C(N)=S)cc2Cl)o1
InChIInChI=1S/C13H14ClN3OS/c1-7-6-16-13(18-7)8(2)17-11-4-3-9(12(15)19)5-10(11)14/h3-6,8,17H,1-2H3,(H2,15,19)
InChIKeyNYANEQGBILKYJE-UHFFFAOYSA-N
XLogP3.44
TPSA64.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.80
LogP ≤ 53.44
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-chloro-4-[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]benzoic acid
CID 114182553
2-fluoro-1-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]benzene-1,4-diamine
CID 106387593
4-chloro-2-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]benzene-1,2-diamine
CID 114182279
3-chloro-4-hydroxy-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]benzamide
CID 103950224
3-chloro-2-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]pyridine-2,5-diamine
CID 114182292
3-amino-N-ethyl-4-[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]benzamide
CID 106387707
4-bromo-1-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]benzene-1,2-diamine
CID 106387609
4-methyl-2-[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]pyridine-3-carbothioamide
CID 106388569
4-chloro-2-[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]benzoic acid
CID 106389853
3-amino-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-3-sulfanylidenepropanamide
CID 106388530
2-chloro-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]pyridin-4-amine
CID 106544949
1,3-dimethyl-5-[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]pyrazole-4-carbothioamide
CID 106388568

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]benzenecarbothioamide?
The IUPAC name of 3-chloro-4-[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]benzenecarbothioamide (CID 106388558) is 3-chloro-4-[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]benzenecarbothioamide.
What is the SMILES notation for 3-chloro-4-[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]benzenecarbothioamide?
The canonical SMILES for 3-chloro-4-[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]benzenecarbothioamide is Cc1cnc(C(C)Nc2ccc(C(N)=S)cc2Cl)o1.
What is the InChIKey of 3-chloro-4-[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]benzenecarbothioamide?
The InChIKey is NYANEQGBILKYJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3OS/c1-7-6-16-13(18-7)8(2)17-11-4-3-9(12(15)19)5-10(11)14/h3-6,8,17H,1-2H3,(H2,15,19).
What are the key properties of 3-chloro-4-[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]benzenecarbothioamide?
3-chloro-4-[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]benzenecarbothioamide has a molecular weight of 295.80 g/mol, XLogP of 3.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]benzenecarbothioamide is sourced from PubChem (CID 106388558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).