4-chloro-2-[(2-ethoxy-2-methylpropyl)amino]benzenecarbothioamide

C13H19ClN2OS — CID 114942543

IUPAC4-chloro-2-[(2-ethoxy-2-methylpropyl)amino]benzenecarbothioamide
SMILESCCOC(C)(C)CNc1cc(Cl)ccc1C(N)=S
InChIInChI=1S/C13H19ClN2OS/c1-4-17-13(2,3)8-16-11-7-9(14)5-6-10(11)12(15)18/h5-7,16H,4,8H2,1-3H3,(H2,15,18)
InChIKeyCUHBUBFDPVIWSN-UHFFFAOYSA-N
MW286.83 g/mol
LogP3.20
Rot. Bonds6

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

4-chloro-2-[(2-ethoxy-2-methylpropyl)amino]benzenecarbothioamide (PubChem CID 114942543) has the molecular formula C13H19ClN2OS and a molecular weight of 286.83 g/mol. Its IUPAC name is 4-chloro-2-[(2-ethoxy-2-methylpropyl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name4-chloro-2-[(2-ethoxy-2-methylpropyl)amino]benzenecarbothioamide
PubChem CID114942543
Molecular FormulaC13H19ClN2OS
Molecular Weight286.83 g/mol
Exact Mass286.09
IUPAC Name4-chloro-2-[(2-ethoxy-2-methylpropyl)amino]benzenecarbothioamide
SMILESCCOC(C)(C)CNc1cc(Cl)ccc1C(N)=S
InChIInChI=1S/C13H19ClN2OS/c1-4-17-13(2,3)8-16-11-7-9(14)5-6-10(11)12(15)18/h5-7,16H,4,8H2,1-3H3,(H2,15,18)
InChIKeyCUHBUBFDPVIWSN-UHFFFAOYSA-N
XLogP3.20
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.83
LogP ≤ 53.20
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-chloro-2-(2,2-dimethylpropylamino)benzenecarbothioamide
CID 63082011
4-chloro-2-[[2-(dimethylamino)-2-methylpropyl]amino]benzenecarbothioamide
CID 63093509
3-[(2-ethoxy-2-methylpropyl)amino]pyridine-4-carbothioamide
CID 114942551
N-(2-carbamothioyl-5-chlorophenyl)-2,2-dimethylbutanamide
CID 64915596
2-(2-carbamothioyl-5-chloroanilino)acetamide
CID 63083530
4-chloro-2-[(2-ethoxy-2-methylpropyl)amino]benzonitrile
CID 114942440
4-chloro-2-(3-methylbutylamino)benzenecarbothioamide
CID 63083542
4-chloro-2-[(3-methyl-2-pyridinyl)methylamino]benzenecarbothioamide
CID 55204625
4-chloro-2-[2-(1-methylpiperidin-4-yl)ethylamino]benzenecarbothioamide
CID 114515846
2-(tert-butylsulfonylamino)-4-chlorobenzenecarbothioamide
CID 64917473
2-[(4-bromophenyl)methylamino]-4-chlorobenzenecarbothioamide
CID 63082341
2-[(2-ethoxy-2-methylpropyl)amino]pyridine-4-carbothioamide
CID 114942527

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(2-ethoxy-2-methylpropyl)amino]benzenecarbothioamide?
The IUPAC name of 4-chloro-2-[(2-ethoxy-2-methylpropyl)amino]benzenecarbothioamide (CID 114942543) is 4-chloro-2-[(2-ethoxy-2-methylpropyl)amino]benzenecarbothioamide.
What is the SMILES notation for 4-chloro-2-[(2-ethoxy-2-methylpropyl)amino]benzenecarbothioamide?
The canonical SMILES for 4-chloro-2-[(2-ethoxy-2-methylpropyl)amino]benzenecarbothioamide is CCOC(C)(C)CNc1cc(Cl)ccc1C(N)=S.
What is the InChIKey of 4-chloro-2-[(2-ethoxy-2-methylpropyl)amino]benzenecarbothioamide?
The InChIKey is CUHBUBFDPVIWSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2OS/c1-4-17-13(2,3)8-16-11-7-9(14)5-6-10(11)12(15)18/h5-7,16H,4,8H2,1-3H3,(H2,15,18).
What are the key properties of 4-chloro-2-[(2-ethoxy-2-methylpropyl)amino]benzenecarbothioamide?
4-chloro-2-[(2-ethoxy-2-methylpropyl)amino]benzenecarbothioamide has a molecular weight of 286.83 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(2-ethoxy-2-methylpropyl)amino]benzenecarbothioamide is sourced from PubChem (CID 114942543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).