5-bromo-2-(4-propoxyanilino)benzenecarbothioamide

C16H17BrN2OS — CID 114891694

IUPAC5-bromo-2-(4-propoxyanilino)benzenecarbothioamide
SMILESCCCOc1ccc(Nc2ccc(Br)cc2C(N)=S)cc1
InChIInChI=1S/C16H17BrN2OS/c1-2-9-20-13-6-4-12(5-7-13)19-15-8-3-11(17)10-14(15)16(18)21/h3-8,10,19H,2,9H2,1H3,(H2,18,21)
InChIKeySWQVYJDUBOKZCV-UHFFFAOYSA-N
MW365.30 g/mol
LogP4.62
Rot. Bonds6

About 5-bromo-2-(4-propoxyanilino)benzenecarbothioamide

5-bromo-2-(4-propoxyanilino)benzenecarbothioamide (PubChem CID 114891694) has the molecular formula C16H17BrN2OS and a molecular weight of 365.30 g/mol. Its IUPAC name is 5-bromo-2-(4-propoxyanilino)benzenecarbothioamide.

Molecular Properties

Compound Name5-bromo-2-(4-propoxyanilino)benzenecarbothioamide
PubChem CID114891694
Molecular FormulaC16H17BrN2OS
Molecular Weight365.30 g/mol
Exact Mass364.02
IUPAC Name5-bromo-2-(4-propoxyanilino)benzenecarbothioamide
SMILESCCCOc1ccc(Nc2ccc(Br)cc2C(N)=S)cc1
InChIInChI=1S/C16H17BrN2OS/c1-2-9-20-13-6-4-12(5-7-13)19-15-8-3-11(17)10-14(15)16(18)21/h3-8,10,19H,2,9H2,1H3,(H2,18,21)
InChIKeySWQVYJDUBOKZCV-UHFFFAOYSA-N
XLogP4.62
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.30
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-(4-ethoxyanilino)benzenecarbothioamide
CID 114891148
5-bromo-2-(3-ethoxyanilino)benzenecarbothioamide
CID 114891537
5-bromo-2-(4-tert-butylanilino)benzenecarbothioamide
CID 114891166
2-anilino-5-bromobenzenecarbothioamide
CID 114891111
4-(4-propoxyanilino)benzenecarbothioamide
CID 62327993
5-bromo-2-propoxy-N-[(4-propoxyphenyl)carbamothioyl]benzamide
CID 17352134
5-bromo-2-(3-methoxyanilino)benzenecarbothioamide
CID 114891258
5-bromo-2-(4-bromo-3,5-dimethylanilino)benzenecarbothioamide
CID 107574743
5-bromo-2-(propylamino)benzenecarbothioamide
CID 114891112
2-(4-propoxyanilino)pyridine-3-carbothioamide
CID 62327992
5-bromo-2-(2-bromo-4-methylanilino)benzenecarbothioamide
CID 114891146
5-bromo-2-(5-bromo-2-fluoroanilino)benzenecarbothioamide
CID 114891364

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(4-propoxyanilino)benzenecarbothioamide?
The IUPAC name of 5-bromo-2-(4-propoxyanilino)benzenecarbothioamide (CID 114891694) is 5-bromo-2-(4-propoxyanilino)benzenecarbothioamide.
What is the SMILES notation for 5-bromo-2-(4-propoxyanilino)benzenecarbothioamide?
The canonical SMILES for 5-bromo-2-(4-propoxyanilino)benzenecarbothioamide is CCCOc1ccc(Nc2ccc(Br)cc2C(N)=S)cc1.
What is the InChIKey of 5-bromo-2-(4-propoxyanilino)benzenecarbothioamide?
The InChIKey is SWQVYJDUBOKZCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2OS/c1-2-9-20-13-6-4-12(5-7-13)19-15-8-3-11(17)10-14(15)16(18)21/h3-8,10,19H,2,9H2,1H3,(H2,18,21).
What are the key properties of 5-bromo-2-(4-propoxyanilino)benzenecarbothioamide?
5-bromo-2-(4-propoxyanilino)benzenecarbothioamide has a molecular weight of 365.30 g/mol, XLogP of 4.62, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(4-propoxyanilino)benzenecarbothioamide is sourced from PubChem (CID 114891694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).