4-methoxy-2-(pentylamino)benzenecarbothioamide

C13H20N2OS — CID 81305642

IUPAC4-methoxy-2-(pentylamino)benzenecarbothioamide
SMILESCCCCCNc1cc(OC)ccc1C(N)=S
InChIInChI=1S/C13H20N2OS/c1-3-4-5-8-15-12-9-10(16-2)6-7-11(12)13(14)17/h6-7,9,15H,3-5,8H2,1-2H3,(H2,14,17)
InChIKeyYKAQMGIZDWRXCO-UHFFFAOYSA-N
MW252.38 g/mol
LogP2.93
Rot. Bonds7

About 4-methoxy-2-(pentylamino)benzenecarbothioamide

4-methoxy-2-(pentylamino)benzenecarbothioamide (PubChem CID 81305642) has the molecular formula C13H20N2OS and a molecular weight of 252.38 g/mol. Its IUPAC name is 4-methoxy-2-(pentylamino)benzenecarbothioamide.

Molecular Properties

Compound Name4-methoxy-2-(pentylamino)benzenecarbothioamide
PubChem CID81305642
Molecular FormulaC13H20N2OS
Molecular Weight252.38 g/mol
Exact Mass252.13
IUPAC Name4-methoxy-2-(pentylamino)benzenecarbothioamide
SMILESCCCCCNc1cc(OC)ccc1C(N)=S
InChIInChI=1S/C13H20N2OS/c1-3-4-5-8-15-12-9-10(16-2)6-7-11(12)13(14)17/h6-7,9,15H,3-5,8H2,1-2H3,(H2,14,17)
InChIKeyYKAQMGIZDWRXCO-UHFFFAOYSA-N
XLogP2.93
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 52.93
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

4-methoxy-2-(3-sulfamoylpropylamino)benzenecarbothioamide
CID 81306767
2-[3-(methanesulfonamido)propylamino]-4-methoxybenzenecarbothioamide
CID 106339030
4-methoxy-2-(2-propan-2-yloxyethylamino)benzenecarbothioamide
CID 104761774
4-methoxy-2-(3-pyrrolidin-1-ylpropylamino)benzenecarbothioamide
CID 81306691
2-[2-(4-fluorophenyl)ethylamino]-4-methoxybenzenecarbothioamide
CID 81297627
4-methoxy-2-[2-[2-methoxyethyl(methyl)amino]ethylamino]benzenecarbothioamide
CID 81305583
4-bromo-2-(3-butoxypropylamino)benzenecarbothioamide
CID 114903527
2-(2-cyclohexyloxyethylamino)-4-methoxybenzenecarbothioamide
CID 81297349
4-methoxy-2-(pentan-2-ylamino)benzenecarbothioamide
CID 81306230
2-(2-butoxyethylamino)-4-methylbenzenecarbothioamide
CID 62303633
2,3-difluoro-4-(hexylamino)benzenecarbothioamide
CID 114017841
N-tert-butyl-2-(2-carbamothioyl-5-methoxyanilino)acetamide
CID 115356340

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-(pentylamino)benzenecarbothioamide?
The IUPAC name of 4-methoxy-2-(pentylamino)benzenecarbothioamide (CID 81305642) is 4-methoxy-2-(pentylamino)benzenecarbothioamide.
What is the SMILES notation for 4-methoxy-2-(pentylamino)benzenecarbothioamide?
The canonical SMILES for 4-methoxy-2-(pentylamino)benzenecarbothioamide is CCCCCNc1cc(OC)ccc1C(N)=S.
What is the InChIKey of 4-methoxy-2-(pentylamino)benzenecarbothioamide?
The InChIKey is YKAQMGIZDWRXCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2OS/c1-3-4-5-8-15-12-9-10(16-2)6-7-11(12)13(14)17/h6-7,9,15H,3-5,8H2,1-2H3,(H2,14,17).
What are the key properties of 4-methoxy-2-(pentylamino)benzenecarbothioamide?
4-methoxy-2-(pentylamino)benzenecarbothioamide has a molecular weight of 252.38 g/mol, XLogP of 2.93, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-(pentylamino)benzenecarbothioamide is sourced from PubChem (CID 81305642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).