4-chloro-2-[2-methylpropyl(propan-2-yl)amino]benzenecarbothioamide

C14H21ClN2S — CID 63094351

IUPAC4-chloro-2-[2-methylpropyl(propan-2-yl)amino]benzenecarbothioamide
SMILESCC(C)CN(c1cc(Cl)ccc1C(N)=S)C(C)C
InChIInChI=1S/C14H21ClN2S/c1-9(2)8-17(10(3)4)13-7-11(15)5-6-12(13)14(16)18/h5-7,9-10H,8H2,1-4H3,(H2,16,18)
InChIKeySMQGLWNABRHEHJ-UHFFFAOYSA-N
MW284.86 g/mol
LogP3.85
Rot. Bonds5

About 4-chloro-2-[2-methylpropyl(propan-2-yl)amino]benzenecarbothioamide

4-chloro-2-[2-methylpropyl(propan-2-yl)amino]benzenecarbothioamide (PubChem CID 63094351) has the molecular formula C14H21ClN2S and a molecular weight of 284.86 g/mol. Its IUPAC name is 4-chloro-2-[2-methylpropyl(propan-2-yl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name4-chloro-2-[2-methylpropyl(propan-2-yl)amino]benzenecarbothioamide
PubChem CID63094351
Molecular FormulaC14H21ClN2S
Molecular Weight284.86 g/mol
Exact Mass284.11
IUPAC Name4-chloro-2-[2-methylpropyl(propan-2-yl)amino]benzenecarbothioamide
SMILESCC(C)CN(c1cc(Cl)ccc1C(N)=S)C(C)C
InChIInChI=1S/C14H21ClN2S/c1-9(2)8-17(10(3)4)13-7-11(15)5-6-12(13)14(16)18/h5-7,9-10H,8H2,1-4H3,(H2,16,18)
InChIKeySMQGLWNABRHEHJ-UHFFFAOYSA-N
XLogP3.85
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.86
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-[2-hydroxyethyl(propan-2-yl)amino]benzenecarbothioamide
CID 63093673
4-chloro-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzenecarbothioamide
CID 55179837
4-chloro-2-[ethyl(2-methylbutyl)amino]benzenecarbothioamide
CID 79470232
4-chloro-2-[methyl(pentan-2-yl)amino]benzenecarbothioamide
CID 55180605
5-chloro-2-[methyl(3-methylbutyl)amino]benzenecarbothioamide
CID 62494542
5-chloro-2-[pentyl(propan-2-yl)amino]benzenecarbothioamide
CID 55225001
4-chloro-2-(chloromethyl)-N-(2-methylpropyl)-N-propan-2-ylaniline
CID 114846541
4-bromo-2-[ethyl(propan-2-yl)amino]benzenecarbothioamide
CID 114902763
5-chloro-2-[2-hydroxypropyl(methyl)amino]benzenecarbothioamide
CID 62493541
4-chloro-2-(3-methylbutylamino)benzenecarbothioamide
CID 63083542
N'-hydroxy-4-methyl-2-[2-methylpropyl(propan-2-yl)amino]benzenecarboximidamide
CID 76938828
4-chloro-2-[(4-ethylcyclohexyl)-methylamino]benzenecarbothioamide
CID 63518376

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[2-methylpropyl(propan-2-yl)amino]benzenecarbothioamide?
The IUPAC name of 4-chloro-2-[2-methylpropyl(propan-2-yl)amino]benzenecarbothioamide (CID 63094351) is 4-chloro-2-[2-methylpropyl(propan-2-yl)amino]benzenecarbothioamide.
What is the SMILES notation for 4-chloro-2-[2-methylpropyl(propan-2-yl)amino]benzenecarbothioamide?
The canonical SMILES for 4-chloro-2-[2-methylpropyl(propan-2-yl)amino]benzenecarbothioamide is CC(C)CN(c1cc(Cl)ccc1C(N)=S)C(C)C.
What is the InChIKey of 4-chloro-2-[2-methylpropyl(propan-2-yl)amino]benzenecarbothioamide?
The InChIKey is SMQGLWNABRHEHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2S/c1-9(2)8-17(10(3)4)13-7-11(15)5-6-12(13)14(16)18/h5-7,9-10H,8H2,1-4H3,(H2,16,18).
What are the key properties of 4-chloro-2-[2-methylpropyl(propan-2-yl)amino]benzenecarbothioamide?
4-chloro-2-[2-methylpropyl(propan-2-yl)amino]benzenecarbothioamide has a molecular weight of 284.86 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[2-methylpropyl(propan-2-yl)amino]benzenecarbothioamide is sourced from PubChem (CID 63094351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).