2-bromo-6-[cyclopropyl(thiophen-2-ylmethyl)amino]benzenecarbothioamide

C15H15BrN2S2 — CID 114882097

IUPAC2-bromo-6-[cyclopropyl(thiophen-2-ylmethyl)amino]benzenecarbothioamide
SMILESNC(=S)c1c(Br)cccc1N(Cc1cccs1)C1CC1
InChIInChI=1S/C15H15BrN2S2/c16-12-4-1-5-13(14(12)15(17)19)18(10-6-7-10)9-11-3-2-8-20-11/h1-5,8,10H,6-7,9H2,(H2,17,19)
InChIKeyVVYNDZFABAVKCW-UHFFFAOYSA-N
MW367.34 g/mol
LogP4.31
Rot. Bonds5

About 2-bromo-6-[cyclopropyl(thiophen-2-ylmethyl)amino]benzenecarbothioamide

2-bromo-6-[cyclopropyl(thiophen-2-ylmethyl)amino]benzenecarbothioamide (PubChem CID 114882097) has the molecular formula C15H15BrN2S2 and a molecular weight of 367.34 g/mol. Its IUPAC name is 2-bromo-6-[cyclopropyl(thiophen-2-ylmethyl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-6-[cyclopropyl(thiophen-2-ylmethyl)amino]benzenecarbothioamide
PubChem CID114882097
Molecular FormulaC15H15BrN2S2
Molecular Weight367.34 g/mol
Exact Mass365.99
IUPAC Name2-bromo-6-[cyclopropyl(thiophen-2-ylmethyl)amino]benzenecarbothioamide
SMILESNC(=S)c1c(Br)cccc1N(Cc1cccs1)C1CC1
InChIInChI=1S/C15H15BrN2S2/c16-12-4-1-5-13(14(12)15(17)19)18(10-6-7-10)9-11-3-2-8-20-11/h1-5,8,10H,6-7,9H2,(H2,17,19)
InChIKeyVVYNDZFABAVKCW-UHFFFAOYSA-N
XLogP4.31
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.34
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-6-[cyclopropyl(thiophen-2-ylmethyl)amino]benzoic acid
CID 114888164
2-bromo-6-[cyclopropyl(2,2,2-trifluoroethyl)amino]benzenecarbothioamide
CID 114882234
4-[cyclopropyl(thiophen-2-ylmethyl)amino]-3,5-difluorobenzenecarbothioamide
CID 81286907
4-bromo-1-N-cyclopropyl-1-N-(thiophen-2-ylmethyl)benzene-1,2-diamine
CID 61451094
2-[cyclopropyl(thiophen-2-ylmethyl)amino]pyridine-3-carbothioamide
CID 61449471
(1S)-1-[2-[cyclopropyl(thiophen-2-ylmethyl)amino]phenyl]propan-1-ol
CID 103959893
(1S)-1-[3-bromo-4-[cyclopropyl(thiophen-2-ylmethyl)amino]phenyl]ethanol
CID 78940254
3-bromo-5-chloro-N-cyclopropyl-N-(thiophen-2-ylmethyl)pyridin-2-amine
CID 114836834
4-amino-3-[cyclopropyl(thiophen-2-ylmethyl)amino]benzamide
CID 63356225
3-N-cyclopropyl-2-nitro-3-N-(thiophen-2-ylmethyl)benzene-1,3-diamine
CID 80779246
1-[4-bromo-2-[cyclopropyl(thiophen-2-ylmethyl)amino]phenyl]ethanone
CID 82966803
2-bromo-6-[(4-bromothiophen-2-yl)methyl-methylamino]benzenecarbothioamide
CID 114882184

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[cyclopropyl(thiophen-2-ylmethyl)amino]benzenecarbothioamide?
The IUPAC name of 2-bromo-6-[cyclopropyl(thiophen-2-ylmethyl)amino]benzenecarbothioamide (CID 114882097) is 2-bromo-6-[cyclopropyl(thiophen-2-ylmethyl)amino]benzenecarbothioamide.
What is the SMILES notation for 2-bromo-6-[cyclopropyl(thiophen-2-ylmethyl)amino]benzenecarbothioamide?
The canonical SMILES for 2-bromo-6-[cyclopropyl(thiophen-2-ylmethyl)amino]benzenecarbothioamide is NC(=S)c1c(Br)cccc1N(Cc1cccs1)C1CC1.
What is the InChIKey of 2-bromo-6-[cyclopropyl(thiophen-2-ylmethyl)amino]benzenecarbothioamide?
The InChIKey is VVYNDZFABAVKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2S2/c16-12-4-1-5-13(14(12)15(17)19)18(10-6-7-10)9-11-3-2-8-20-11/h1-5,8,10H,6-7,9H2,(H2,17,19).
What are the key properties of 2-bromo-6-[cyclopropyl(thiophen-2-ylmethyl)amino]benzenecarbothioamide?
2-bromo-6-[cyclopropyl(thiophen-2-ylmethyl)amino]benzenecarbothioamide has a molecular weight of 367.34 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[cyclopropyl(thiophen-2-ylmethyl)amino]benzenecarbothioamide is sourced from PubChem (CID 114882097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).