4-bromo-2-(3-butoxypropylamino)benzenecarbothioamide

C14H21BrN2OS — CID 114903527

IUPAC4-bromo-2-(3-butoxypropylamino)benzenecarbothioamide
SMILESCCCCOCCCNc1cc(Br)ccc1C(N)=S
InChIInChI=1S/C14H21BrN2OS/c1-2-3-8-18-9-4-7-17-13-10-11(15)5-6-12(13)14(16)19/h5-6,10,17H,2-4,7-9H2,1H3,(H2,16,19)
InChIKeyLYRRGNRCNKBSRR-UHFFFAOYSA-N
MW345.31 g/mol
LogP3.70
Rot. Bonds9

About 4-bromo-2-(3-butoxypropylamino)benzenecarbothioamide

4-bromo-2-(3-butoxypropylamino)benzenecarbothioamide (PubChem CID 114903527) has the molecular formula C14H21BrN2OS and a molecular weight of 345.31 g/mol. Its IUPAC name is 4-bromo-2-(3-butoxypropylamino)benzenecarbothioamide.

Molecular Properties

Compound Name4-bromo-2-(3-butoxypropylamino)benzenecarbothioamide
PubChem CID114903527
Molecular FormulaC14H21BrN2OS
Molecular Weight345.31 g/mol
Exact Mass344.06
IUPAC Name4-bromo-2-(3-butoxypropylamino)benzenecarbothioamide
SMILESCCCCOCCCNc1cc(Br)ccc1C(N)=S
InChIInChI=1S/C14H21BrN2OS/c1-2-3-8-18-9-4-7-17-13-10-11(15)5-6-12(13)14(16)19/h5-6,10,17H,2-4,7-9H2,1H3,(H2,16,19)
InChIKeyLYRRGNRCNKBSRR-UHFFFAOYSA-N
XLogP3.70
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.31
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-butoxyethylamino)-4-methylbenzenecarbothioamide
CID 62303633
4-methyl-2-(3-propoxypropylamino)benzenecarbothioamide
CID 82939999
4-methoxy-2-(pentylamino)benzenecarbothioamide
CID 81305642
4-bromo-2-[2-(diethylamino)ethylamino]benzenecarbothioamide
CID 114902578
4-bromo-2-(3-butoxypropylamino)benzonitrile
CID 114902214
4-bromo-2-[2-(4-methylcyclohexyl)ethylamino]benzenecarbothioamide
CID 114903264
4-bromo-2-[(4-methylcyclohexyl)methylamino]benzenecarbothioamide
CID 114903210
5-bromo-2-(propylamino)benzenecarbothioamide
CID 114891112
3-(3-propoxypropylamino)pyridine-4-carbothioamide
CID 82940958
4-bromo-2-(butylsulfonylamino)benzenecarbothioamide
CID 107798991
4-bromo-2-(propylsulfamoylamino)benzenecarbothioamide
CID 107799023
4-bromo-2-[2-(methylsulfamoyl)ethylamino]benzenecarbothioamide
CID 106339245

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(3-butoxypropylamino)benzenecarbothioamide?
The IUPAC name of 4-bromo-2-(3-butoxypropylamino)benzenecarbothioamide (CID 114903527) is 4-bromo-2-(3-butoxypropylamino)benzenecarbothioamide.
What is the SMILES notation for 4-bromo-2-(3-butoxypropylamino)benzenecarbothioamide?
The canonical SMILES for 4-bromo-2-(3-butoxypropylamino)benzenecarbothioamide is CCCCOCCCNc1cc(Br)ccc1C(N)=S.
What is the InChIKey of 4-bromo-2-(3-butoxypropylamino)benzenecarbothioamide?
The InChIKey is LYRRGNRCNKBSRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2OS/c1-2-3-8-18-9-4-7-17-13-10-11(15)5-6-12(13)14(16)19/h5-6,10,17H,2-4,7-9H2,1H3,(H2,16,19).
What are the key properties of 4-bromo-2-(3-butoxypropylamino)benzenecarbothioamide?
4-bromo-2-(3-butoxypropylamino)benzenecarbothioamide has a molecular weight of 345.31 g/mol, XLogP of 3.70, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(3-butoxypropylamino)benzenecarbothioamide is sourced from PubChem (CID 114903527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).