5-methyl-2-(4-propan-2-ylpiperidin-1-yl)benzenecarbothioamide

C16H24N2S — CID 107929367

IUPAC5-methyl-2-(4-propan-2-ylpiperidin-1-yl)benzenecarbothioamide
SMILESCc1ccc(N2CCC(C(C)C)CC2)c(C(N)=S)c1
InChIInChI=1S/C16H24N2S/c1-11(2)13-6-8-18(9-7-13)15-5-4-12(3)10-14(15)16(17)19/h4-5,10-11,13H,6-9H2,1-3H3,(H2,17,19)
InChIKeyPZFYXUQZSHBFCR-UHFFFAOYSA-N
MW276.45 g/mol
LogP3.50
Rot. Bonds3

About 5-methyl-2-(4-propan-2-ylpiperidin-1-yl)benzenecarbothioamide

5-methyl-2-(4-propan-2-ylpiperidin-1-yl)benzenecarbothioamide (PubChem CID 107929367) has the molecular formula C16H24N2S and a molecular weight of 276.45 g/mol. Its IUPAC name is 5-methyl-2-(4-propan-2-ylpiperidin-1-yl)benzenecarbothioamide.

Molecular Properties

Compound Name5-methyl-2-(4-propan-2-ylpiperidin-1-yl)benzenecarbothioamide
PubChem CID107929367
Molecular FormulaC16H24N2S
Molecular Weight276.45 g/mol
Exact Mass276.17
IUPAC Name5-methyl-2-(4-propan-2-ylpiperidin-1-yl)benzenecarbothioamide
SMILESCc1ccc(N2CCC(C(C)C)CC2)c(C(N)=S)c1
InChIInChI=1S/C16H24N2S/c1-11(2)13-6-8-18(9-7-13)15-5-4-12(3)10-14(15)16(17)19/h4-5,10-11,13H,6-9H2,1-3H3,(H2,17,19)
InChIKeyPZFYXUQZSHBFCR-UHFFFAOYSA-N
XLogP3.50
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.45
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(1-hydroxyethyl)piperidin-1-yl]-5-methylbenzenecarbothioamide
CID 107929374
5-chloro-2-(4-propan-2-ylpiperidin-1-yl)benzenecarbothioamide
CID 103495712
5-methyl-2-(4-propan-2-ylpiperidin-1-yl)benzenecarboximidamide
CID 107930632
2-[3-(diethylamino)pyrrolidin-1-yl]-5-methylbenzenecarbothioamide
CID 107928962
2-[4-(2-hydroxyethoxy)piperidin-1-yl]-5-methylbenzenecarbothioamide
CID 107929191
4-methyl-2-(4-propan-2-ylpiperidin-1-yl)benzenecarboximidamide
CID 103496232
2-(3-methoxy-4-methylpiperidin-1-yl)-5-methylbenzenecarbothioamide
CID 107929353
5-methyl-2-(1,4-thiazepan-4-yl)benzenecarbothioamide
CID 107928635
4-bromo-2-(4-propan-2-ylazepan-1-yl)benzenecarbothioamide
CID 114903271
2-(3-ethoxypiperidin-1-yl)-5-methylbenzenecarbothioamide
CID 107928760
2-(4-hydroxy-4-methylazepan-1-yl)-5-methylbenzenecarbothioamide
CID 107929385
5-amino-2-(4-propan-2-ylpiperidin-1-yl)benzoic acid
CID 12784702

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(4-propan-2-ylpiperidin-1-yl)benzenecarbothioamide?
The IUPAC name of 5-methyl-2-(4-propan-2-ylpiperidin-1-yl)benzenecarbothioamide (CID 107929367) is 5-methyl-2-(4-propan-2-ylpiperidin-1-yl)benzenecarbothioamide.
What is the SMILES notation for 5-methyl-2-(4-propan-2-ylpiperidin-1-yl)benzenecarbothioamide?
The canonical SMILES for 5-methyl-2-(4-propan-2-ylpiperidin-1-yl)benzenecarbothioamide is Cc1ccc(N2CCC(C(C)C)CC2)c(C(N)=S)c1.
What is the InChIKey of 5-methyl-2-(4-propan-2-ylpiperidin-1-yl)benzenecarbothioamide?
The InChIKey is PZFYXUQZSHBFCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2S/c1-11(2)13-6-8-18(9-7-13)15-5-4-12(3)10-14(15)16(17)19/h4-5,10-11,13H,6-9H2,1-3H3,(H2,17,19).
What are the key properties of 5-methyl-2-(4-propan-2-ylpiperidin-1-yl)benzenecarbothioamide?
5-methyl-2-(4-propan-2-ylpiperidin-1-yl)benzenecarbothioamide has a molecular weight of 276.45 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(4-propan-2-ylpiperidin-1-yl)benzenecarbothioamide is sourced from PubChem (CID 107929367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).