2-chloro-4-[(4-methyloxan-4-yl)amino]benzenecarbothioamide

C13H17ClN2OS — CID 113491128

IUPAC2-chloro-4-[(4-methyloxan-4-yl)amino]benzenecarbothioamide
SMILESCC1(Nc2ccc(C(N)=S)c(Cl)c2)CCOCC1
InChIInChI=1S/C13H17ClN2OS/c1-13(4-6-17-7-5-13)16-9-2-3-10(12(15)18)11(14)8-9/h2-3,8,16H,4-7H2,1H3,(H2,15,18)
InChIKeyOSJACUJNPICRTM-UHFFFAOYSA-N
MW284.81 g/mol
LogP2.96
Rot. Bonds3

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

2-chloro-4-[(4-methyloxan-4-yl)amino]benzenecarbothioamide (PubChem CID 113491128) has the molecular formula C13H17ClN2OS and a molecular weight of 284.81 g/mol. Its IUPAC name is 2-chloro-4-[(4-methyloxan-4-yl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name2-chloro-4-[(4-methyloxan-4-yl)amino]benzenecarbothioamide
PubChem CID113491128
Molecular FormulaC13H17ClN2OS
Molecular Weight284.81 g/mol
Exact Mass284.08
IUPAC Name2-chloro-4-[(4-methyloxan-4-yl)amino]benzenecarbothioamide
SMILESCC1(Nc2ccc(C(N)=S)c(Cl)c2)CCOCC1
InChIInChI=1S/C13H17ClN2OS/c1-13(4-6-17-7-5-13)16-9-2-3-10(12(15)18)11(14)8-9/h2-3,8,16H,4-7H2,1H3,(H2,15,18)
InChIKeyOSJACUJNPICRTM-UHFFFAOYSA-N
XLogP2.96
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.81
LogP ≤ 52.96
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

2-chloro-4-(oxan-4-ylamino)benzenecarbothioamide
CID 62948116
2-chloro-4-[(3,3-dimethylcyclopentyl)amino]benzenecarbothioamide
CID 114546706
2-chloro-4-(3,4-dimethylanilino)benzenecarbothioamide
CID 62948950
2-chloro-4-(1,4-dioxan-2-ylmethylamino)benzenecarbothioamide
CID 62947117
2-chloro-4-(2-methylpropylamino)benzenecarbothioamide
CID 62948609
4-(4-bromo-2,6-dimethylanilino)-2-chlorobenzenecarbothioamide
CID 65499374
4-(4-bromoanilino)-2-chlorobenzenecarbothioamide
CID 62949118
2-fluoro-4-[(3-methyl-1,1-dioxothiolan-3-yl)amino]benzenecarbothioamide
CID 115368199
2-chloro-4-(octan-4-ylamino)benzenecarbothioamide
CID 106023844
2-chloro-4-(4-chloro-3-fluoroanilino)benzenecarbothioamide
CID 55152060
2-chloro-4-(1,2,2-tricyanoethenylamino)benzenecarbothioamide
CID 168610671
4-(aminomethyl)-N-[3-chloro-4-(methylcarbamoyl)phenyl]oxane-4-carboxamide
CID 120926896

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(4-methyloxan-4-yl)amino]benzenecarbothioamide?
The IUPAC name of 2-chloro-4-[(4-methyloxan-4-yl)amino]benzenecarbothioamide (CID 113491128) is 2-chloro-4-[(4-methyloxan-4-yl)amino]benzenecarbothioamide.
What is the SMILES notation for 2-chloro-4-[(4-methyloxan-4-yl)amino]benzenecarbothioamide?
The canonical SMILES for 2-chloro-4-[(4-methyloxan-4-yl)amino]benzenecarbothioamide is CC1(Nc2ccc(C(N)=S)c(Cl)c2)CCOCC1.
What is the InChIKey of 2-chloro-4-[(4-methyloxan-4-yl)amino]benzenecarbothioamide?
The InChIKey is OSJACUJNPICRTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2OS/c1-13(4-6-17-7-5-13)16-9-2-3-10(12(15)18)11(14)8-9/h2-3,8,16H,4-7H2,1H3,(H2,15,18).
What are the key properties of 2-chloro-4-[(4-methyloxan-4-yl)amino]benzenecarbothioamide?
2-chloro-4-[(4-methyloxan-4-yl)amino]benzenecarbothioamide has a molecular weight of 284.81 g/mol, XLogP of 2.96, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(4-methyloxan-4-yl)amino]benzenecarbothioamide is sourced from PubChem (CID 113491128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).