3-methyl-4-(4-propan-2-ylpiperazin-1-yl)benzenecarbothioamide

C15H23N3S — CID 54934153

IUPAC3-methyl-4-(4-propan-2-ylpiperazin-1-yl)benzenecarbothioamide
SMILESCc1cc(C(N)=S)ccc1N1CCN(C(C)C)CC1
InChIInChI=1S/C15H23N3S/c1-11(2)17-6-8-18(9-7-17)14-5-4-13(15(16)19)10-12(14)3/h4-5,10-11H,6-9H2,1-3H3,(H2,16,19)
InChIKeyPYCUIDHLCMGYHA-UHFFFAOYSA-N
MW277.44 g/mol
LogP2.16
Rot. Bonds3

About 3-methyl-4-(4-propan-2-ylpiperazin-1-yl)benzenecarbothioamide

3-methyl-4-(4-propan-2-ylpiperazin-1-yl)benzenecarbothioamide (PubChem CID 54934153) has the molecular formula C15H23N3S and a molecular weight of 277.44 g/mol. Its IUPAC name is 3-methyl-4-(4-propan-2-ylpiperazin-1-yl)benzenecarbothioamide.

Molecular Properties

Compound Name3-methyl-4-(4-propan-2-ylpiperazin-1-yl)benzenecarbothioamide
PubChem CID54934153
Molecular FormulaC15H23N3S
Molecular Weight277.44 g/mol
Exact Mass277.16
IUPAC Name3-methyl-4-(4-propan-2-ylpiperazin-1-yl)benzenecarbothioamide
SMILESCc1cc(C(N)=S)ccc1N1CCN(C(C)C)CC1
InChIInChI=1S/C15H23N3S/c1-11(2)17-6-8-18(9-7-17)14-5-4-13(15(16)19)10-12(14)3/h4-5,10-11H,6-9H2,1-3H3,(H2,16,19)
InChIKeyPYCUIDHLCMGYHA-UHFFFAOYSA-N
XLogP2.16
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.44
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-(4-propan-2-ylpiperazin-1-yl)benzenecarbothioamide
CID 82805269
3-methyl-4-(4-propan-2-ylpiperazin-1-yl)benzonitrile
CID 54933899
4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-3-methylbenzenecarbothioamide
CID 55149598
4-(2,2-dimethylmorpholin-4-yl)-3-methylbenzenecarbothioamide
CID 54934203
4-methyl-3-(4-propan-2-ylpiperazin-1-yl)aniline
CID 55091747
3-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzenecarbothioamide
CID 43585283
4-[4-(1-aminoethyl)piperidin-1-yl]-3-methylbenzamide
CID 55215528
ethyl 4-amino-3-(4-propan-2-ylpiperazin-1-yl)benzoate
CID 82777267
3-chloro-4-piperidin-1-ylbenzenecarbothioamide
CID 63087102
3-methyl-4-(4-methylpiperazin-1-yl)benzoic acid
CID 62121474
2-bromo-4-(4-propan-2-ylpiperazin-1-yl)benzenecarbothioamide
CID 107277398
3-methyl-4-(1,2,4-triazol-1-yl)benzenecarbothioamide
CID 60929947

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(4-propan-2-ylpiperazin-1-yl)benzenecarbothioamide?
The IUPAC name of 3-methyl-4-(4-propan-2-ylpiperazin-1-yl)benzenecarbothioamide (CID 54934153) is 3-methyl-4-(4-propan-2-ylpiperazin-1-yl)benzenecarbothioamide.
What is the SMILES notation for 3-methyl-4-(4-propan-2-ylpiperazin-1-yl)benzenecarbothioamide?
The canonical SMILES for 3-methyl-4-(4-propan-2-ylpiperazin-1-yl)benzenecarbothioamide is Cc1cc(C(N)=S)ccc1N1CCN(C(C)C)CC1.
What is the InChIKey of 3-methyl-4-(4-propan-2-ylpiperazin-1-yl)benzenecarbothioamide?
The InChIKey is PYCUIDHLCMGYHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3S/c1-11(2)17-6-8-18(9-7-17)14-5-4-13(15(16)19)10-12(14)3/h4-5,10-11H,6-9H2,1-3H3,(H2,16,19).
What are the key properties of 3-methyl-4-(4-propan-2-ylpiperazin-1-yl)benzenecarbothioamide?
3-methyl-4-(4-propan-2-ylpiperazin-1-yl)benzenecarbothioamide has a molecular weight of 277.44 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(4-propan-2-ylpiperazin-1-yl)benzenecarbothioamide is sourced from PubChem (CID 54934153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).