4-chloro-2-[(2-methyloxolan-3-yl)amino]benzenecarbothioamide

C12H15ClN2OS — CID 82729339

IUPAC4-chloro-2-[(2-methyloxolan-3-yl)amino]benzenecarbothioamide
SMILESCC1OCCC1Nc1cc(Cl)ccc1C(N)=S
InChIInChI=1S/C12H15ClN2OS/c1-7-10(4-5-16-7)15-11-6-8(13)2-3-9(11)12(14)17/h2-3,6-7,10,15H,4-5H2,1H3,(H2,14,17)
InChIKeyLAUNGUIFQFAXMN-UHFFFAOYSA-N
MW270.79 g/mol
LogP2.56
Rot. Bonds3

About 4-chloro-2-[(2-methyloxolan-3-yl)amino]benzenecarbothioamide

4-chloro-2-[(2-methyloxolan-3-yl)amino]benzenecarbothioamide (PubChem CID 82729339) has the molecular formula C12H15ClN2OS and a molecular weight of 270.79 g/mol. Its IUPAC name is 4-chloro-2-[(2-methyloxolan-3-yl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name4-chloro-2-[(2-methyloxolan-3-yl)amino]benzenecarbothioamide
PubChem CID82729339
Molecular FormulaC12H15ClN2OS
Molecular Weight270.79 g/mol
Exact Mass270.06
IUPAC Name4-chloro-2-[(2-methyloxolan-3-yl)amino]benzenecarbothioamide
SMILESCC1OCCC1Nc1cc(Cl)ccc1C(N)=S
InChIInChI=1S/C12H15ClN2OS/c1-7-10(4-5-16-7)15-11-6-8(13)2-3-9(11)12(14)17/h2-3,6-7,10,15H,4-5H2,1H3,(H2,14,17)
InChIKeyLAUNGUIFQFAXMN-UHFFFAOYSA-N
XLogP2.56
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.79
LogP ≤ 52.56
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-N,N-dimethyl-2-[(2-methyloxolan-3-yl)amino]benzamide
CID 82727164
4-chloro-2-[(2,3-dimethylcyclohexyl)amino]benzenecarbothioamide
CID 63518518
2-bromo-4-[(2-methyloxolan-3-yl)amino]benzenecarbothioamide
CID 107278017
4-chloro-2-(oxan-3-ylamino)benzenecarbothioamide
CID 55191266
6-methyl-2-[(2-methyloxolan-3-yl)amino]pyridine-3-carbothioamide
CID 82727928
2,4-difluoro-5-[(2-methyloxolan-3-yl)amino]benzamide
CID 82727285
4-chloro-2-[(3,3-dimethylcyclopentyl)amino]benzenecarbothioamide
CID 114546702
4-chloro-2-[(2,2-diethyloxan-4-yl)amino]benzenecarbothioamide
CID 83036686
4-chloro-2-[2-(oxolan-2-yl)ethylamino]benzenecarbothioamide
CID 63093678
(2R,3R)-N-(4-chlorophenyl)-2-methyloxolan-3-amine
CID 97358491
4-chloro-2-(oxan-4-ylmethylamino)benzenecarbothioamide
CID 63708042
N-(2-carbamothioyl-5-chlorophenyl)-2,4,5-trimethyloxolane-3-carboxamide
CID 65155869

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(2-methyloxolan-3-yl)amino]benzenecarbothioamide?
The IUPAC name of 4-chloro-2-[(2-methyloxolan-3-yl)amino]benzenecarbothioamide (CID 82729339) is 4-chloro-2-[(2-methyloxolan-3-yl)amino]benzenecarbothioamide.
What is the SMILES notation for 4-chloro-2-[(2-methyloxolan-3-yl)amino]benzenecarbothioamide?
The canonical SMILES for 4-chloro-2-[(2-methyloxolan-3-yl)amino]benzenecarbothioamide is CC1OCCC1Nc1cc(Cl)ccc1C(N)=S.
What is the InChIKey of 4-chloro-2-[(2-methyloxolan-3-yl)amino]benzenecarbothioamide?
The InChIKey is LAUNGUIFQFAXMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2OS/c1-7-10(4-5-16-7)15-11-6-8(13)2-3-9(11)12(14)17/h2-3,6-7,10,15H,4-5H2,1H3,(H2,14,17).
What are the key properties of 4-chloro-2-[(2-methyloxolan-3-yl)amino]benzenecarbothioamide?
4-chloro-2-[(2-methyloxolan-3-yl)amino]benzenecarbothioamide has a molecular weight of 270.79 g/mol, XLogP of 2.56, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(2-methyloxolan-3-yl)amino]benzenecarbothioamide is sourced from PubChem (CID 82729339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).