2-methyl-4-(pentan-3-ylamino)benzenecarbothioamide

C13H20N2S — CID 81279004

IUPAC2-methyl-4-(pentan-3-ylamino)benzenecarbothioamide
SMILESCCC(CC)Nc1ccc(C(N)=S)c(C)c1
InChIInChI=1S/C13H20N2S/c1-4-10(5-2)15-11-6-7-12(13(14)16)9(3)8-11/h6-8,10,15H,4-5H2,1-3H3,(H2,14,16)
InChIKeyDJOJIBCOPRINGV-UHFFFAOYSA-N
MW236.38 g/mol
LogP3.23
Rot. Bonds5

About 2-methyl-4-(pentan-3-ylamino)benzenecarbothioamide

2-methyl-4-(pentan-3-ylamino)benzenecarbothioamide (PubChem CID 81279004) has the molecular formula C13H20N2S and a molecular weight of 236.38 g/mol. Its IUPAC name is 2-methyl-4-(pentan-3-ylamino)benzenecarbothioamide.

Molecular Properties

Compound Name2-methyl-4-(pentan-3-ylamino)benzenecarbothioamide
PubChem CID81279004
Molecular FormulaC13H20N2S
Molecular Weight236.38 g/mol
Exact Mass236.13
IUPAC Name2-methyl-4-(pentan-3-ylamino)benzenecarbothioamide
SMILESCCC(CC)Nc1ccc(C(N)=S)c(C)c1
InChIInChI=1S/C13H20N2S/c1-4-10(5-2)15-11-6-7-12(13(14)16)9(3)8-11/h6-8,10,15H,4-5H2,1-3H3,(H2,14,16)
InChIKeyDJOJIBCOPRINGV-UHFFFAOYSA-N
XLogP3.23
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.38
LogP ≤ 53.23
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-methyl-4-(5-methylhexan-2-ylamino)benzenecarbothioamide
CID 81277688
4-(hexan-2-ylamino)-2-methylbenzenecarbothioamide
CID 81276365
2-methyl-4-(methylamino)benzenecarbothioamide
CID 81279250
4-(1-cyclopropylethylamino)-2-methylbenzenecarbothioamide
CID 81276460
4-[4-(dimethylamino)butan-2-ylamino]-2-methylbenzenecarbothioamide
CID 81276489
4-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-2-methylbenzenecarbothioamide
CID 81276876
2-fluoro-4-(1-methoxybutan-2-ylamino)benzenecarbothioamide
CID 113295920
2-fluoro-4-(hexan-3-ylamino)benzenecarbothioamide
CID 113295888
2-methyl-4-(4-phenylbutan-2-ylamino)benzenecarbothioamide
CID 81269794
methyl 2-(4-carbamothioyl-3-methylanilino)-4-methylpentanoate
CID 81276026
4-[1-(4-fluorophenyl)ethylamino]-2-methylbenzenecarbothioamide
CID 81275926
3-methyl-4-(pentan-3-ylamino)benzenecarbothioamide
CID 60929071

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(pentan-3-ylamino)benzenecarbothioamide?
The IUPAC name of 2-methyl-4-(pentan-3-ylamino)benzenecarbothioamide (CID 81279004) is 2-methyl-4-(pentan-3-ylamino)benzenecarbothioamide.
What is the SMILES notation for 2-methyl-4-(pentan-3-ylamino)benzenecarbothioamide?
The canonical SMILES for 2-methyl-4-(pentan-3-ylamino)benzenecarbothioamide is CCC(CC)Nc1ccc(C(N)=S)c(C)c1.
What is the InChIKey of 2-methyl-4-(pentan-3-ylamino)benzenecarbothioamide?
The InChIKey is DJOJIBCOPRINGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2S/c1-4-10(5-2)15-11-6-7-12(13(14)16)9(3)8-11/h6-8,10,15H,4-5H2,1-3H3,(H2,14,16).
What are the key properties of 2-methyl-4-(pentan-3-ylamino)benzenecarbothioamide?
2-methyl-4-(pentan-3-ylamino)benzenecarbothioamide has a molecular weight of 236.38 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(pentan-3-ylamino)benzenecarbothioamide is sourced from PubChem (CID 81279004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).