4-methoxy-2-(pentan-2-ylamino)benzenecarbothioamide

C13H20N2OS — CID 81306230

IUPAC4-methoxy-2-(pentan-2-ylamino)benzenecarbothioamide
SMILESCCCC(C)Nc1cc(OC)ccc1C(N)=S
InChIInChI=1S/C13H20N2OS/c1-4-5-9(2)15-12-8-10(16-3)6-7-11(12)13(14)17/h6-9,15H,4-5H2,1-3H3,(H2,14,17)
InChIKeyVPDSOAMTLSAMQZ-UHFFFAOYSA-N
MW252.38 g/mol
LogP2.93
Rot. Bonds6

About 4-methoxy-2-(pentan-2-ylamino)benzenecarbothioamide

4-methoxy-2-(pentan-2-ylamino)benzenecarbothioamide (PubChem CID 81306230) has the molecular formula C13H20N2OS and a molecular weight of 252.38 g/mol. Its IUPAC name is 4-methoxy-2-(pentan-2-ylamino)benzenecarbothioamide.

Molecular Properties

Compound Name4-methoxy-2-(pentan-2-ylamino)benzenecarbothioamide
PubChem CID81306230
Molecular FormulaC13H20N2OS
Molecular Weight252.38 g/mol
Exact Mass252.13
IUPAC Name4-methoxy-2-(pentan-2-ylamino)benzenecarbothioamide
SMILESCCCC(C)Nc1cc(OC)ccc1C(N)=S
InChIInChI=1S/C13H20N2OS/c1-4-5-9(2)15-12-8-10(16-3)6-7-11(12)13(14)17/h6-9,15H,4-5H2,1-3H3,(H2,14,17)
InChIKeyVPDSOAMTLSAMQZ-UHFFFAOYSA-N
XLogP2.93
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-2-(1-methoxypentan-2-ylamino)benzenecarbothioamide
CID 81306180
2-(1-cyclopropylpropan-2-ylamino)-4-methoxybenzenecarbothioamide
CID 81306093
4-methoxy-2-[1-(5-methylthiophen-2-yl)propan-2-ylamino]benzenecarbothioamide
CID 81297363
4-methoxy-2-(pentylamino)benzenecarbothioamide
CID 81305642
4-chloro-2-(4-methoxybutan-2-ylamino)benzenecarbothioamide
CID 64605895
4-methoxy-2-(2-propan-2-yloxyethylamino)benzenecarbothioamide
CID 104761774
2-(2,2-dimethylhydrazinyl)-4-methoxybenzenecarbothioamide
CID 83016164
2-(2-ethylanilino)-4-methoxybenzenecarbothioamide
CID 81306826
4-methoxy-2-(4-methylanilino)benzenecarbothioamide
CID 81306668
4-methoxy-2-(2-methylsulfanylanilino)benzenecarbothioamide
CID 107644924
2-(3,5-dichloroanilino)-4-methoxybenzenecarbothioamide
CID 81306064
2,5-dimethoxy-N-octan-2-ylaniline
CID 43129776

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-(pentan-2-ylamino)benzenecarbothioamide?
The IUPAC name of 4-methoxy-2-(pentan-2-ylamino)benzenecarbothioamide (CID 81306230) is 4-methoxy-2-(pentan-2-ylamino)benzenecarbothioamide.
What is the SMILES notation for 4-methoxy-2-(pentan-2-ylamino)benzenecarbothioamide?
The canonical SMILES for 4-methoxy-2-(pentan-2-ylamino)benzenecarbothioamide is CCCC(C)Nc1cc(OC)ccc1C(N)=S.
What is the InChIKey of 4-methoxy-2-(pentan-2-ylamino)benzenecarbothioamide?
The InChIKey is VPDSOAMTLSAMQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2OS/c1-4-5-9(2)15-12-8-10(16-3)6-7-11(12)13(14)17/h6-9,15H,4-5H2,1-3H3,(H2,14,17).
What are the key properties of 4-methoxy-2-(pentan-2-ylamino)benzenecarbothioamide?
4-methoxy-2-(pentan-2-ylamino)benzenecarbothioamide has a molecular weight of 252.38 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-(pentan-2-ylamino)benzenecarbothioamide is sourced from PubChem (CID 81306230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).