2-bromo-6-(1-cyclopropylpropan-2-ylamino)benzenecarbothioamide

C13H17BrN2S — CID 114882446

IUPAC2-bromo-6-(1-cyclopropylpropan-2-ylamino)benzenecarbothioamide
SMILESCC(CC1CC1)Nc1cccc(Br)c1C(N)=S
InChIInChI=1S/C13H17BrN2S/c1-8(7-9-5-6-9)16-11-4-2-3-10(14)12(11)13(15)17/h2-4,8-9,16H,5-7H2,1H3,(H2,15,17)
InChIKeyZNWQOVOTUHTGFZ-UHFFFAOYSA-N
MW313.26 g/mol
LogP3.68
Rot. Bonds5

About 2-bromo-6-(1-cyclopropylpropan-2-ylamino)benzenecarbothioamide

2-bromo-6-(1-cyclopropylpropan-2-ylamino)benzenecarbothioamide (PubChem CID 114882446) has the molecular formula C13H17BrN2S and a molecular weight of 313.26 g/mol. Its IUPAC name is 2-bromo-6-(1-cyclopropylpropan-2-ylamino)benzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-6-(1-cyclopropylpropan-2-ylamino)benzenecarbothioamide
PubChem CID114882446
Molecular FormulaC13H17BrN2S
Molecular Weight313.26 g/mol
Exact Mass312.03
IUPAC Name2-bromo-6-(1-cyclopropylpropan-2-ylamino)benzenecarbothioamide
SMILESCC(CC1CC1)Nc1cccc(Br)c1C(N)=S
InChIInChI=1S/C13H17BrN2S/c1-8(7-9-5-6-9)16-11-4-2-3-10(14)12(11)13(15)17/h2-4,8-9,16H,5-7H2,1H3,(H2,15,17)
InChIKeyZNWQOVOTUHTGFZ-UHFFFAOYSA-N
XLogP3.68
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.26
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-bromo-6-(dicyclopropylmethylamino)benzenecarbothioamide
CID 114882131
3-(1-cyclopropylpropan-2-ylamino)-2-methylbenzamide
CID 115928848
2-(1-cyclopropylpropan-2-ylamino)-6-fluorobenzoic acid
CID 79511640
2-bromo-6-(2-methylsulfanylpropylamino)benzenecarbothioamide
CID 114882712
2-bromo-6-[(1-methylpiperidin-4-yl)amino]benzenecarbothioamide
CID 114881973
2-(1-cyclopropylpropan-2-ylamino)-4-methoxybenzenecarbothioamide
CID 81306093
2-bromo-6-(2,2,2-trifluoroethylamino)benzenecarbothioamide
CID 114881909
2-chloro-6-(1-cyclopropylethylamino)benzenecarbothioamide
CID 62502790
3-bromo-N-(1-cyclopropylpropan-2-yl)-2-fluorobenzamide
CID 106544532
2-bromo-6-[cyclopropylmethyl(propyl)amino]benzenecarbothioamide
CID 114882090
2-bromo-6-[(2-hydroxycycloheptyl)amino]benzenecarbothioamide
CID 114882664
N-(1-cyclopropylpropan-2-yl)-2-propan-2-yloxyaniline
CID 115920688

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(1-cyclopropylpropan-2-ylamino)benzenecarbothioamide?
The IUPAC name of 2-bromo-6-(1-cyclopropylpropan-2-ylamino)benzenecarbothioamide (CID 114882446) is 2-bromo-6-(1-cyclopropylpropan-2-ylamino)benzenecarbothioamide.
What is the SMILES notation for 2-bromo-6-(1-cyclopropylpropan-2-ylamino)benzenecarbothioamide?
The canonical SMILES for 2-bromo-6-(1-cyclopropylpropan-2-ylamino)benzenecarbothioamide is CC(CC1CC1)Nc1cccc(Br)c1C(N)=S.
What is the InChIKey of 2-bromo-6-(1-cyclopropylpropan-2-ylamino)benzenecarbothioamide?
The InChIKey is ZNWQOVOTUHTGFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2S/c1-8(7-9-5-6-9)16-11-4-2-3-10(14)12(11)13(15)17/h2-4,8-9,16H,5-7H2,1H3,(H2,15,17).
What are the key properties of 2-bromo-6-(1-cyclopropylpropan-2-ylamino)benzenecarbothioamide?
2-bromo-6-(1-cyclopropylpropan-2-ylamino)benzenecarbothioamide has a molecular weight of 313.26 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-(1-cyclopropylpropan-2-ylamino)benzenecarbothioamide is sourced from PubChem (CID 114882446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).