5-chloro-2-[2-hydroxypropyl(methyl)amino]benzenecarbothioamide

C11H15ClN2OS — CID 62493541

IUPAC5-chloro-2-[2-hydroxypropyl(methyl)amino]benzenecarbothioamide
SMILESCC(O)CN(C)c1ccc(Cl)cc1C(N)=S
InChIInChI=1S/C11H15ClN2OS/c1-7(15)6-14(2)10-4-3-8(12)5-9(10)11(13)16/h3-5,7,15H,6H2,1-2H3,(H2,13,16)
InChIKeyPNBKTNNFLYUTQF-UHFFFAOYSA-N
MW258.77 g/mol
LogP1.79
Rot. Bonds4

About 5-chloro-2-[2-hydroxypropyl(methyl)amino]benzenecarbothioamide

5-chloro-2-[2-hydroxypropyl(methyl)amino]benzenecarbothioamide (PubChem CID 62493541) has the molecular formula C11H15ClN2OS and a molecular weight of 258.77 g/mol. Its IUPAC name is 5-chloro-2-[2-hydroxypropyl(methyl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name5-chloro-2-[2-hydroxypropyl(methyl)amino]benzenecarbothioamide
PubChem CID62493541
Molecular FormulaC11H15ClN2OS
Molecular Weight258.77 g/mol
Exact Mass258.06
IUPAC Name5-chloro-2-[2-hydroxypropyl(methyl)amino]benzenecarbothioamide
SMILESCC(O)CN(C)c1ccc(Cl)cc1C(N)=S
InChIInChI=1S/C11H15ClN2OS/c1-7(15)6-14(2)10-4-3-8(12)5-9(10)11(13)16/h3-5,7,15H,6H2,1-2H3,(H2,13,16)
InChIKeyPNBKTNNFLYUTQF-UHFFFAOYSA-N
XLogP1.79
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.77
LogP ≤ 51.79
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

5-chloro-2-[methyl(3-methylbutyl)amino]benzenecarbothioamide
CID 62494542
5-chloro-2-[methyl(2-propan-2-yloxyethyl)amino]benzenecarbothioamide
CID 81056708
5-chloro-2-[cyclopropylmethyl(methyl)amino]benzenecarbothioamide
CID 62493684
5-chloro-2-[(3-chlorophenyl)methyl-methylamino]benzenecarbothioamide
CID 63518374
5-chloro-2-[methyl(2-pyridin-4-ylethyl)amino]benzenecarbothioamide
CID 62492674
2-[(4-bromophenyl)methyl-methylamino]-5-chlorobenzenecarbothioamide
CID 63518893
5-chloro-2-[(2-methoxyphenyl)methyl-methylamino]benzenecarbothioamide
CID 62493688
5-chloro-2-[pentyl(propan-2-yl)amino]benzenecarbothioamide
CID 55225001
4-chloro-2-[2-methylpropyl(propan-2-yl)amino]benzenecarbothioamide
CID 63094351
4-chloro-2-[2-hydroxypropyl(methyl)amino]benzonitrile
CID 63083146
4-chloro-2-[methyl(pentan-2-yl)amino]benzenecarbothioamide
CID 55180605
5-chloro-2-hydroxybenzenecarbothioamide
CID 135760562

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[2-hydroxypropyl(methyl)amino]benzenecarbothioamide?
The IUPAC name of 5-chloro-2-[2-hydroxypropyl(methyl)amino]benzenecarbothioamide (CID 62493541) is 5-chloro-2-[2-hydroxypropyl(methyl)amino]benzenecarbothioamide.
What is the SMILES notation for 5-chloro-2-[2-hydroxypropyl(methyl)amino]benzenecarbothioamide?
The canonical SMILES for 5-chloro-2-[2-hydroxypropyl(methyl)amino]benzenecarbothioamide is CC(O)CN(C)c1ccc(Cl)cc1C(N)=S.
What is the InChIKey of 5-chloro-2-[2-hydroxypropyl(methyl)amino]benzenecarbothioamide?
The InChIKey is PNBKTNNFLYUTQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2OS/c1-7(15)6-14(2)10-4-3-8(12)5-9(10)11(13)16/h3-5,7,15H,6H2,1-2H3,(H2,13,16).
What are the key properties of 5-chloro-2-[2-hydroxypropyl(methyl)amino]benzenecarbothioamide?
5-chloro-2-[2-hydroxypropyl(methyl)amino]benzenecarbothioamide has a molecular weight of 258.77 g/mol, XLogP of 1.79, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[2-hydroxypropyl(methyl)amino]benzenecarbothioamide is sourced from PubChem (CID 62493541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).