3-bromo-4-[cyclopropyl(thiophen-3-ylmethyl)amino]benzenecarboximidamide

C15H16BrN3S — CID 82799106

IUPAC3-bromo-4-[cyclopropyl(thiophen-3-ylmethyl)amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N(Cc2ccsc2)C2CC2)c(Br)c1
InChIInChI=1S/C15H16BrN3S/c16-13-7-11(15(17)18)1-4-14(13)19(12-2-3-12)8-10-5-6-20-9-10/h1,4-7,9,12H,2-3,8H2,(H3,17,18)
InChIKeyCRFXQBPIIQHUKA-UHFFFAOYSA-N
MW350.29 g/mol
LogP3.96
Rot. Bonds5

About 3-bromo-4-[cyclopropyl(thiophen-3-ylmethyl)amino]benzenecarboximidamide

3-bromo-4-[cyclopropyl(thiophen-3-ylmethyl)amino]benzenecarboximidamide (PubChem CID 82799106) has the molecular formula C15H16BrN3S and a molecular weight of 350.29 g/mol. Its IUPAC name is 3-bromo-4-[cyclopropyl(thiophen-3-ylmethyl)amino]benzenecarboximidamide.

Molecular Properties

Compound Name3-bromo-4-[cyclopropyl(thiophen-3-ylmethyl)amino]benzenecarboximidamide
PubChem CID82799106
Molecular FormulaC15H16BrN3S
Molecular Weight350.29 g/mol
Exact Mass349.02
IUPAC Name3-bromo-4-[cyclopropyl(thiophen-3-ylmethyl)amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N(Cc2ccsc2)C2CC2)c(Br)c1
InChIInChI=1S/C15H16BrN3S/c16-13-7-11(15(17)18)1-4-14(13)19(12-2-3-12)8-10-5-6-20-9-10/h1,4-7,9,12H,2-3,8H2,(H3,17,18)
InChIKeyCRFXQBPIIQHUKA-UHFFFAOYSA-N
XLogP3.96
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.29
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[3-bromo-4-[cyclopropyl(thiophen-3-ylmethyl)amino]phenyl]ethanone
CID 63533701
3-bromo-4-[butyl(cyclopropyl)amino]benzenecarboximidamide
CID 82800265
3-bromo-4-[cyclobutyl(2-hydroxyethyl)amino]benzenecarboximidamide
CID 102863047
3-[cyclopropyl(thiophen-3-ylmethyl)amino]pyridazine-4-carboximidamide
CID 80513410
4-bromo-1-N-cyclopropyl-1-N-(thiophen-3-ylmethyl)benzene-1,2-diamine
CID 55135535
1-N-cyclopropyl-4-fluoro-1-N-(thiophen-3-ylmethyl)benzene-1,2-diamine
CID 61434045
4-bromo-2-[cyclopropyl(thiophen-3-ylmethyl)amino]benzonitrile
CID 114901541
4-[cyclopropyl(thiophen-3-ylmethyl)amino]benzoic acid
CID 61434422
3-bromo-4-[cyclopentylmethyl(methyl)amino]benzenecarboximidamide
CID 82799214
3-[methyl(thiophen-3-ylmethyl)amino]benzenecarboximidamide
CID 62969953
2-(2-aminoethyl)-5-bromo-N-cyclopropyl-N-(thiophen-3-ylmethyl)aniline
CID 63785701
8-N-cyclopropyl-8-N-(thiophen-3-ylmethyl)isoquinoline-5,8-diamine
CID 103137550

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[cyclopropyl(thiophen-3-ylmethyl)amino]benzenecarboximidamide?
The IUPAC name of 3-bromo-4-[cyclopropyl(thiophen-3-ylmethyl)amino]benzenecarboximidamide (CID 82799106) is 3-bromo-4-[cyclopropyl(thiophen-3-ylmethyl)amino]benzenecarboximidamide.
What is the SMILES notation for 3-bromo-4-[cyclopropyl(thiophen-3-ylmethyl)amino]benzenecarboximidamide?
The canonical SMILES for 3-bromo-4-[cyclopropyl(thiophen-3-ylmethyl)amino]benzenecarboximidamide is [H]/N=C(\N)c1ccc(N(Cc2ccsc2)C2CC2)c(Br)c1.
What is the InChIKey of 3-bromo-4-[cyclopropyl(thiophen-3-ylmethyl)amino]benzenecarboximidamide?
The InChIKey is CRFXQBPIIQHUKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3S/c16-13-7-11(15(17)18)1-4-14(13)19(12-2-3-12)8-10-5-6-20-9-10/h1,4-7,9,12H,2-3,8H2,(H3,17,18).
What are the key properties of 3-bromo-4-[cyclopropyl(thiophen-3-ylmethyl)amino]benzenecarboximidamide?
3-bromo-4-[cyclopropyl(thiophen-3-ylmethyl)amino]benzenecarboximidamide has a molecular weight of 350.29 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[cyclopropyl(thiophen-3-ylmethyl)amino]benzenecarboximidamide is sourced from PubChem (CID 82799106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).