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

C12H15BrN2OS — CID 107278017

IUPAC2-bromo-4-[(2-methyloxolan-3-yl)amino]benzenecarbothioamide
SMILESCC1OCCC1Nc1ccc(C(N)=S)c(Br)c1
InChIInChI=1S/C12H15BrN2OS/c1-7-11(4-5-16-7)15-8-2-3-9(12(14)17)10(13)6-8/h2-3,6-7,11,15H,4-5H2,1H3,(H2,14,17)
InChIKeyCEWFZBVUZDNSPK-UHFFFAOYSA-N
MW315.24 g/mol
LogP2.67
Rot. Bonds3

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

2-bromo-4-[(2-methyloxolan-3-yl)amino]benzenecarbothioamide (PubChem CID 107278017) has the molecular formula C12H15BrN2OS and a molecular weight of 315.24 g/mol. Its IUPAC name is 2-bromo-4-[(2-methyloxolan-3-yl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-4-[(2-methyloxolan-3-yl)amino]benzenecarbothioamide
PubChem CID107278017
Molecular FormulaC12H15BrN2OS
Molecular Weight315.24 g/mol
Exact Mass314.01
IUPAC Name2-bromo-4-[(2-methyloxolan-3-yl)amino]benzenecarbothioamide
SMILESCC1OCCC1Nc1ccc(C(N)=S)c(Br)c1
InChIInChI=1S/C12H15BrN2OS/c1-7-11(4-5-16-7)15-8-2-3-9(12(14)17)10(13)6-8/h2-3,6-7,11,15H,4-5H2,1H3,(H2,14,17)
InChIKeyCEWFZBVUZDNSPK-UHFFFAOYSA-N
XLogP2.67
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.24
LogP ≤ 52.67
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

(2S,3R)-N-(3-bromo-4-methylphenyl)-2-methyloxolan-3-amine
CID 97358653
2-bromo-4-[(1,3-dimethylpiperidin-4-yl)amino]benzenecarbothioamide
CID 107278148
2-bromo-4-(cyclobutylamino)benzenecarbothioamide
CID 107277725
4-chloro-2-[(2-methyloxolan-3-yl)amino]benzenecarbothioamide
CID 82729339
6-methyl-2-[(2-methyloxolan-3-yl)amino]pyridine-3-carbothioamide
CID 82727928
N-(3,4-dimethoxyphenyl)-2-methyloxolan-3-amine
CID 82716607
2-bromo-4-(2,3-dihydro-1H-inden-2-ylamino)benzenecarbothioamide
CID 107854618
4-[(2-methyloxolan-3-yl)amino]-2-(trifluoromethyl)benzoic acid
CID 82737217
(2R,3R)-N-(3,4-difluorophenyl)-2-methyloxolan-3-amine
CID 97358475
[3-[(2-methyloxolan-3-yl)amino]phenyl]urea
CID 82727169
2,4-dibromo-N-(2-methyloxolan-3-yl)benzamide
CID 103883477
2-bromo-4-(tert-butylamino)benzenecarbothioamide
CID 107277140

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(2-methyloxolan-3-yl)amino]benzenecarbothioamide?
The IUPAC name of 2-bromo-4-[(2-methyloxolan-3-yl)amino]benzenecarbothioamide (CID 107278017) is 2-bromo-4-[(2-methyloxolan-3-yl)amino]benzenecarbothioamide.
What is the SMILES notation for 2-bromo-4-[(2-methyloxolan-3-yl)amino]benzenecarbothioamide?
The canonical SMILES for 2-bromo-4-[(2-methyloxolan-3-yl)amino]benzenecarbothioamide is CC1OCCC1Nc1ccc(C(N)=S)c(Br)c1.
What is the InChIKey of 2-bromo-4-[(2-methyloxolan-3-yl)amino]benzenecarbothioamide?
The InChIKey is CEWFZBVUZDNSPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2OS/c1-7-11(4-5-16-7)15-8-2-3-9(12(14)17)10(13)6-8/h2-3,6-7,11,15H,4-5H2,1H3,(H2,14,17).
What are the key properties of 2-bromo-4-[(2-methyloxolan-3-yl)amino]benzenecarbothioamide?
2-bromo-4-[(2-methyloxolan-3-yl)amino]benzenecarbothioamide has a molecular weight of 315.24 g/mol, XLogP of 2.67, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[(2-methyloxolan-3-yl)amino]benzenecarbothioamide is sourced from PubChem (CID 107278017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).