2-bromo-6-(dicyclopropylmethylamino)benzenecarbothioamide

C14H17BrN2S — CID 114882131

IUPAC2-bromo-6-(dicyclopropylmethylamino)benzenecarbothioamide
SMILESNC(=S)c1c(Br)cccc1NC(C1CC1)C1CC1
InChIInChI=1S/C14H17BrN2S/c15-10-2-1-3-11(12(10)14(16)18)17-13(8-4-5-8)9-6-7-9/h1-3,8-9,13,17H,4-7H2,(H2,16,18)
InChIKeyHLFYVGQOLYPTPO-UHFFFAOYSA-N
MW325.28 g/mol
LogP3.68
Rot. Bonds5

About 2-bromo-6-(dicyclopropylmethylamino)benzenecarbothioamide

2-bromo-6-(dicyclopropylmethylamino)benzenecarbothioamide (PubChem CID 114882131) has the molecular formula C14H17BrN2S and a molecular weight of 325.28 g/mol. Its IUPAC name is 2-bromo-6-(dicyclopropylmethylamino)benzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-6-(dicyclopropylmethylamino)benzenecarbothioamide
PubChem CID114882131
Molecular FormulaC14H17BrN2S
Molecular Weight325.28 g/mol
Exact Mass324.03
IUPAC Name2-bromo-6-(dicyclopropylmethylamino)benzenecarbothioamide
SMILESNC(=S)c1c(Br)cccc1NC(C1CC1)C1CC1
InChIInChI=1S/C14H17BrN2S/c15-10-2-1-3-11(12(10)14(16)18)17-13(8-4-5-8)9-6-7-9/h1-3,8-9,13,17H,4-7H2,(H2,16,18)
InChIKeyHLFYVGQOLYPTPO-UHFFFAOYSA-N
XLogP3.68
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.28
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-(1-cyclopropylpropan-2-ylamino)benzenecarbothioamide
CID 114882446
2-bromo-N-(dicyclopropylmethyl)aniline
CID 43362785
2-bromo-6-[(2-hydroxycycloheptyl)amino]benzenecarbothioamide
CID 114882664
2-bromo-6-[(1-methylpiperidin-4-yl)amino]benzenecarbothioamide
CID 114881973
2-bromo-6-(2,2,2-trifluoroethylamino)benzenecarbothioamide
CID 114881909
2-chloro-6-(1-cyclopropylethylamino)benzenecarbothioamide
CID 62502790
2-bromo-6-[(3-methoxycyclopentyl)amino]benzenecarbothioamide
CID 114118082
2-(3-bromo-2-carbamothioylanilino)acetamide
CID 114881763
2-bromo-6-(4-bromo-2-fluoroanilino)benzenecarbothioamide
CID 114881816
2-bromo-6-(2,3-dichloroanilino)benzenecarbothioamide
CID 114881922
2-(3-bromo-2-carbamoylanilino)-2-cyclohexylacetic acid
CID 114880085
2-bromo-6-(3,5-dichloro-4-fluoroanilino)benzenecarbothioamide
CID 107574800

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(dicyclopropylmethylamino)benzenecarbothioamide?
The IUPAC name of 2-bromo-6-(dicyclopropylmethylamino)benzenecarbothioamide (CID 114882131) is 2-bromo-6-(dicyclopropylmethylamino)benzenecarbothioamide.
What is the SMILES notation for 2-bromo-6-(dicyclopropylmethylamino)benzenecarbothioamide?
The canonical SMILES for 2-bromo-6-(dicyclopropylmethylamino)benzenecarbothioamide is NC(=S)c1c(Br)cccc1NC(C1CC1)C1CC1.
What is the InChIKey of 2-bromo-6-(dicyclopropylmethylamino)benzenecarbothioamide?
The InChIKey is HLFYVGQOLYPTPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2S/c15-10-2-1-3-11(12(10)14(16)18)17-13(8-4-5-8)9-6-7-9/h1-3,8-9,13,17H,4-7H2,(H2,16,18).
What are the key properties of 2-bromo-6-(dicyclopropylmethylamino)benzenecarbothioamide?
2-bromo-6-(dicyclopropylmethylamino)benzenecarbothioamide has a molecular weight of 325.28 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-(dicyclopropylmethylamino)benzenecarbothioamide is sourced from PubChem (CID 114882131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).