4-(cyclobutylamino)-3-methylbenzenecarbothioamide

C12H16N2S — CID 62415378

IUPAC4-(cyclobutylamino)-3-methylbenzenecarbothioamide
SMILESCc1cc(C(N)=S)ccc1NC1CCC1
InChIInChI=1S/C12H16N2S/c1-8-7-9(12(13)15)5-6-11(8)14-10-3-2-4-10/h5-7,10,14H,2-4H2,1H3,(H2,13,15)
InChIKeyXJCWKSMMMCNERK-UHFFFAOYSA-N
MW220.34 g/mol
LogP2.59
Rot. Bonds3

About 4-(cyclobutylamino)-3-methylbenzenecarbothioamide

4-(cyclobutylamino)-3-methylbenzenecarbothioamide (PubChem CID 62415378) has the molecular formula C12H16N2S and a molecular weight of 220.34 g/mol. Its IUPAC name is 4-(cyclobutylamino)-3-methylbenzenecarbothioamide.

Molecular Properties

Compound Name4-(cyclobutylamino)-3-methylbenzenecarbothioamide
PubChem CID62415378
Molecular FormulaC12H16N2S
Molecular Weight220.34 g/mol
Exact Mass220.10
IUPAC Name4-(cyclobutylamino)-3-methylbenzenecarbothioamide
SMILESCc1cc(C(N)=S)ccc1NC1CCC1
InChIInChI=1S/C12H16N2S/c1-8-7-9(12(13)15)5-6-11(8)14-10-3-2-4-10/h5-7,10,14H,2-4H2,1H3,(H2,13,15)
InChIKeyXJCWKSMMMCNERK-UHFFFAOYSA-N
XLogP2.59
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.34
LogP ≤ 52.59
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

4-[(1,1-dioxothiolan-3-yl)amino]-3-methylbenzenecarbothioamide
CID 54934335
methyl 4-(cyclopentylamino)-3-methylbenzoate
CID 43730521
3-cycloheptyloxy-4-methylbenzenecarbothioamide
CID 107656527
4-(cyclobutylamino)benzenecarbothioamide
CID 62415187
2-(cyclobutylamino)-6-methylpyridine-4-carbothioamide
CID 58503678
3-(cyclobutylamino)-5-methylbenzenecarbothioamide
CID 58503878
3-fluoro-4-[(1-oxothian-4-yl)amino]benzenecarbothioamide
CID 113480025
4-(cyclopentylamino)-2-methylbenzenecarbothioamide
CID 81278916
3-fluoro-4-(oxan-4-ylamino)benzenecarbothioamide
CID 43657973
3-methyl-4-[(3-methylcyclobutyl)amino]benzamide
CID 103561285
3-methyl-4-[(4-methylcycloheptyl)amino]phenol
CID 65080297
N,3-dimethyl-4-(oxepan-4-ylamino)benzamide
CID 65081443

Frequently Asked Questions

What is the IUPAC name of 4-(cyclobutylamino)-3-methylbenzenecarbothioamide?
The IUPAC name of 4-(cyclobutylamino)-3-methylbenzenecarbothioamide (CID 62415378) is 4-(cyclobutylamino)-3-methylbenzenecarbothioamide.
What is the SMILES notation for 4-(cyclobutylamino)-3-methylbenzenecarbothioamide?
The canonical SMILES for 4-(cyclobutylamino)-3-methylbenzenecarbothioamide is Cc1cc(C(N)=S)ccc1NC1CCC1.
What is the InChIKey of 4-(cyclobutylamino)-3-methylbenzenecarbothioamide?
The InChIKey is XJCWKSMMMCNERK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2S/c1-8-7-9(12(13)15)5-6-11(8)14-10-3-2-4-10/h5-7,10,14H,2-4H2,1H3,(H2,13,15).
What are the key properties of 4-(cyclobutylamino)-3-methylbenzenecarbothioamide?
4-(cyclobutylamino)-3-methylbenzenecarbothioamide has a molecular weight of 220.34 g/mol, XLogP of 2.59, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclobutylamino)-3-methylbenzenecarbothioamide is sourced from PubChem (CID 62415378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).