3-chloro-4-[methyl(2-propan-2-yloxyethyl)amino]benzenecarbothioamide

C13H19ClN2OS — CID 81055954

IUPAC3-chloro-4-[methyl(2-propan-2-yloxyethyl)amino]benzenecarbothioamide
SMILESCC(C)OCCN(C)c1ccc(C(N)=S)cc1Cl
InChIInChI=1S/C13H19ClN2OS/c1-9(2)17-7-6-16(3)12-5-4-10(13(15)18)8-11(12)14/h4-5,8-9H,6-7H2,1-3H3,(H2,15,18)
InChIKeyVIDRQOJPMXKIHZ-UHFFFAOYSA-N
MW286.83 g/mol
LogP2.84
Rot. Bonds6

About 3-chloro-4-[methyl(2-propan-2-yloxyethyl)amino]benzenecarbothioamide

3-chloro-4-[methyl(2-propan-2-yloxyethyl)amino]benzenecarbothioamide (PubChem CID 81055954) has the molecular formula C13H19ClN2OS and a molecular weight of 286.83 g/mol. Its IUPAC name is 3-chloro-4-[methyl(2-propan-2-yloxyethyl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name3-chloro-4-[methyl(2-propan-2-yloxyethyl)amino]benzenecarbothioamide
PubChem CID81055954
Molecular FormulaC13H19ClN2OS
Molecular Weight286.83 g/mol
Exact Mass286.09
IUPAC Name3-chloro-4-[methyl(2-propan-2-yloxyethyl)amino]benzenecarbothioamide
SMILESCC(C)OCCN(C)c1ccc(C(N)=S)cc1Cl
InChIInChI=1S/C13H19ClN2OS/c1-9(2)17-7-6-16(3)12-5-4-10(13(15)18)8-11(12)14/h4-5,8-9H,6-7H2,1-3H3,(H2,15,18)
InChIKeyVIDRQOJPMXKIHZ-UHFFFAOYSA-N
XLogP2.84
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.83
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-[2-(dimethylamino)ethyl-methylamino]benzenecarbothioamide
CID 63694049
5-chloro-2-[methyl(2-propan-2-yloxyethyl)amino]benzenecarbothioamide
CID 81056708
4-(aminomethyl)-2-chloro-N-methyl-N-(2-propan-2-yloxyethyl)aniline
CID 81052956
methyl 4-(4-carbamothioyl-2-chloro-N-methylanilino)butanoate
CID 63087641
3-chloro-4-[1-(dimethylamino)propan-2-yl-ethylamino]benzenecarbothioamide
CID 103188991
4-bromo-2-[methyl(2-propan-2-yloxyethyl)amino]benzenecarbothioamide
CID 114903400
2-[methyl(2-propan-2-yloxyethyl)amino]-5-(trifluoromethyl)benzenecarbothioamide
CID 81036011
3-chloro-4-[pentyl(propan-2-yl)amino]benzenecarbothioamide
CID 63519079
3-fluoro-N'-hydroxy-4-[methyl(2-propan-2-yloxyethyl)amino]benzenecarboximidamide
CID 81055754
2-fluoro-6-[methyl(2-propan-2-yloxyethyl)amino]benzenecarbothioamide
CID 81055307
4-[(3-amino-4-methylpentyl)-methylamino]-3-chlorobenzamide
CID 115318126
2-(4-carbamothioyl-2-chloro-N-propan-2-ylanilino)acetamide
CID 63087470

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[methyl(2-propan-2-yloxyethyl)amino]benzenecarbothioamide?
The IUPAC name of 3-chloro-4-[methyl(2-propan-2-yloxyethyl)amino]benzenecarbothioamide (CID 81055954) is 3-chloro-4-[methyl(2-propan-2-yloxyethyl)amino]benzenecarbothioamide.
What is the SMILES notation for 3-chloro-4-[methyl(2-propan-2-yloxyethyl)amino]benzenecarbothioamide?
The canonical SMILES for 3-chloro-4-[methyl(2-propan-2-yloxyethyl)amino]benzenecarbothioamide is CC(C)OCCN(C)c1ccc(C(N)=S)cc1Cl.
What is the InChIKey of 3-chloro-4-[methyl(2-propan-2-yloxyethyl)amino]benzenecarbothioamide?
The InChIKey is VIDRQOJPMXKIHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2OS/c1-9(2)17-7-6-16(3)12-5-4-10(13(15)18)8-11(12)14/h4-5,8-9H,6-7H2,1-3H3,(H2,15,18).
What are the key properties of 3-chloro-4-[methyl(2-propan-2-yloxyethyl)amino]benzenecarbothioamide?
3-chloro-4-[methyl(2-propan-2-yloxyethyl)amino]benzenecarbothioamide has a molecular weight of 286.83 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[methyl(2-propan-2-yloxyethyl)amino]benzenecarbothioamide is sourced from PubChem (CID 81055954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).