3-bromo-4-[2-(1-methylpyrazol-4-yl)ethylamino]benzenecarbothioamide

C13H15BrN4S — CID 82804186

IUPAC3-bromo-4-[2-(1-methylpyrazol-4-yl)ethylamino]benzenecarbothioamide
SMILESCn1cc(CCNc2ccc(C(N)=S)cc2Br)cn1
InChIInChI=1S/C13H15BrN4S/c1-18-8-9(7-17-18)4-5-16-12-3-2-10(13(15)19)6-11(12)14/h2-3,6-8,16H,4-5H2,1H3,(H2,15,19)
InChIKeyPCVNUSOPRNHCNP-UHFFFAOYSA-N
MW339.26 g/mol
LogP2.47
Rot. Bonds5

About 3-bromo-4-[2-(1-methylpyrazol-4-yl)ethylamino]benzenecarbothioamide

3-bromo-4-[2-(1-methylpyrazol-4-yl)ethylamino]benzenecarbothioamide (PubChem CID 82804186) has the molecular formula C13H15BrN4S and a molecular weight of 339.26 g/mol. Its IUPAC name is 3-bromo-4-[2-(1-methylpyrazol-4-yl)ethylamino]benzenecarbothioamide.

Molecular Properties

Compound Name3-bromo-4-[2-(1-methylpyrazol-4-yl)ethylamino]benzenecarbothioamide
PubChem CID82804186
Molecular FormulaC13H15BrN4S
Molecular Weight339.26 g/mol
Exact Mass338.02
IUPAC Name3-bromo-4-[2-(1-methylpyrazol-4-yl)ethylamino]benzenecarbothioamide
SMILESCn1cc(CCNc2ccc(C(N)=S)cc2Br)cn1
InChIInChI=1S/C13H15BrN4S/c1-18-8-9(7-17-18)4-5-16-12-3-2-10(13(15)19)6-11(12)14/h2-3,6-8,16H,4-5H2,1H3,(H2,15,19)
InChIKeyPCVNUSOPRNHCNP-UHFFFAOYSA-N
XLogP2.47
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.26
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-6-[2-(1-methylpyrazol-4-yl)ethylamino]benzenecarbothioamide
CID 114882588
5-chloro-2-[2-(1-methylpyrazol-4-yl)ethylamino]benzenecarbothioamide
CID 80683202
3-amino-4-[2-(1-methylpyrazol-4-yl)ethylamino]benzamide
CID 80680600
4-bromo-2-fluoro-N-[2-(1-methylpyrazol-4-yl)ethyl]aniline
CID 103688584
3-bromo-4-(2,2-dimethylpropylamino)benzenecarbothioamide
CID 82805271
5-[2-(1-methylpyrazol-4-yl)ethylamino]pyrazine-2-carbothioamide
CID 80681946
4-methyl-1-N-[2-(1-methylpyrazol-4-yl)ethyl]benzene-1,2-diamine
CID 80681002
3-bromo-4-(2-morpholin-4-ylethylamino)benzenecarbothioamide
CID 82803789
3-bromo-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]benzenecarbothioamide
CID 106418110
3-(2-bromo-4-carbamothioylanilino)propanamide
CID 82804027
3-bromo-4-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]aniline
CID 103688607
4-[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]benzenecarbothioamide
CID 103002637

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[2-(1-methylpyrazol-4-yl)ethylamino]benzenecarbothioamide?
The IUPAC name of 3-bromo-4-[2-(1-methylpyrazol-4-yl)ethylamino]benzenecarbothioamide (CID 82804186) is 3-bromo-4-[2-(1-methylpyrazol-4-yl)ethylamino]benzenecarbothioamide.
What is the SMILES notation for 3-bromo-4-[2-(1-methylpyrazol-4-yl)ethylamino]benzenecarbothioamide?
The canonical SMILES for 3-bromo-4-[2-(1-methylpyrazol-4-yl)ethylamino]benzenecarbothioamide is Cn1cc(CCNc2ccc(C(N)=S)cc2Br)cn1.
What is the InChIKey of 3-bromo-4-[2-(1-methylpyrazol-4-yl)ethylamino]benzenecarbothioamide?
The InChIKey is PCVNUSOPRNHCNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN4S/c1-18-8-9(7-17-18)4-5-16-12-3-2-10(13(15)19)6-11(12)14/h2-3,6-8,16H,4-5H2,1H3,(H2,15,19).
What are the key properties of 3-bromo-4-[2-(1-methylpyrazol-4-yl)ethylamino]benzenecarbothioamide?
3-bromo-4-[2-(1-methylpyrazol-4-yl)ethylamino]benzenecarbothioamide has a molecular weight of 339.26 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[2-(1-methylpyrazol-4-yl)ethylamino]benzenecarbothioamide is sourced from PubChem (CID 82804186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).