5-bromo-2-(propylamino)benzenecarbothioamide

C10H13BrN2S — CID 114891112

IUPAC5-bromo-2-(propylamino)benzenecarbothioamide
SMILESCCCNc1ccc(Br)cc1C(N)=S
InChIInChI=1S/C10H13BrN2S/c1-2-5-13-9-4-3-7(11)6-8(9)10(12)14/h3-4,6,13H,2,5H2,1H3,(H2,12,14)
InChIKeyXGPODZUNNUTION-UHFFFAOYSA-N
MW273.20 g/mol
LogP2.91
Rot. Bonds4

About 5-bromo-2-(propylamino)benzenecarbothioamide

5-bromo-2-(propylamino)benzenecarbothioamide (PubChem CID 114891112) has the molecular formula C10H13BrN2S and a molecular weight of 273.20 g/mol. Its IUPAC name is 5-bromo-2-(propylamino)benzenecarbothioamide.

Molecular Properties

Compound Name5-bromo-2-(propylamino)benzenecarbothioamide
PubChem CID114891112
Molecular FormulaC10H13BrN2S
Molecular Weight273.20 g/mol
Exact Mass272.00
IUPAC Name5-bromo-2-(propylamino)benzenecarbothioamide
SMILESCCCNc1ccc(Br)cc1C(N)=S
InChIInChI=1S/C10H13BrN2S/c1-2-5-13-9-4-3-7(11)6-8(9)10(12)14/h3-4,6,13H,2,5H2,1H3,(H2,12,14)
InChIKeyXGPODZUNNUTION-UHFFFAOYSA-N
XLogP2.91
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.20
LogP ≤ 52.91
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-3-fluoro-4-(propylamino)benzenecarbothioamide
CID 107534476
5-bromo-2-(2-methoxypropylamino)benzenecarbothioamide
CID 102698271
5-bromo-2-[2-(2,2-difluoroethoxy)ethylamino]benzenecarbothioamide
CID 114127801
5-bromo-2-(2-thiophen-2-ylethylamino)benzenecarbothioamide
CID 114891240
5-bromo-2-[2-(3-methoxyphenyl)ethylamino]benzenecarbothioamide
CID 107854640
N-(4-bromo-2-carbamothioylphenyl)-2-methylpentanamide
CID 82704115
4-bromo-2-(3-butoxypropylamino)benzenecarbothioamide
CID 114903527
5-bromo-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzenecarbothioamide
CID 114891679
4-bromo-2-[2-(diethylamino)ethylamino]benzenecarbothioamide
CID 114902578
5-bromo-2-(4-propoxyanilino)benzenecarbothioamide
CID 114891694
4-bromo-2-[2-(4-methylcyclohexyl)ethylamino]benzenecarbothioamide
CID 114903264
5-bromo-2-(4-tert-butylanilino)benzenecarbothioamide
CID 114891166

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(propylamino)benzenecarbothioamide?
The IUPAC name of 5-bromo-2-(propylamino)benzenecarbothioamide (CID 114891112) is 5-bromo-2-(propylamino)benzenecarbothioamide.
What is the SMILES notation for 5-bromo-2-(propylamino)benzenecarbothioamide?
The canonical SMILES for 5-bromo-2-(propylamino)benzenecarbothioamide is CCCNc1ccc(Br)cc1C(N)=S.
What is the InChIKey of 5-bromo-2-(propylamino)benzenecarbothioamide?
The InChIKey is XGPODZUNNUTION-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2S/c1-2-5-13-9-4-3-7(11)6-8(9)10(12)14/h3-4,6,13H,2,5H2,1H3,(H2,12,14).
What are the key properties of 5-bromo-2-(propylamino)benzenecarbothioamide?
5-bromo-2-(propylamino)benzenecarbothioamide has a molecular weight of 273.20 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(propylamino)benzenecarbothioamide is sourced from PubChem (CID 114891112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).