4-(2-methylpropyl)-N-phenylpiperazine-1-carbothioamide

C15H23N3S — CID 45366684

IUPAC4-(2-methylpropyl)-N-phenylpiperazine-1-carbothioamide
SMILESCC(C)CN1CCN(C(=S)Nc2ccccc2)CC1
InChIInChI=1S/C15H23N3S/c1-13(2)12-17-8-10-18(11-9-17)15(19)16-14-6-4-3-5-7-14/h3-7,13H,8-12H2,1-2H3,(H,16,19)
InChIKeyYONXODKFNIHPBR-UHFFFAOYSA-N
MW277.44 g/mol
LogP2.66
Rot. Bonds3

About 4-(2-methylpropyl)-N-phenylpiperazine-1-carbothioamide

4-(2-methylpropyl)-N-phenylpiperazine-1-carbothioamide (PubChem CID 45366684) has the molecular formula C15H23N3S and a molecular weight of 277.44 g/mol. Its IUPAC name is 4-(2-methylpropyl)-N-phenylpiperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(2-methylpropyl)-N-phenylpiperazine-1-carbothioamide
PubChem CID45366684
Molecular FormulaC15H23N3S
Molecular Weight277.44 g/mol
Exact Mass277.16
IUPAC Name4-(2-methylpropyl)-N-phenylpiperazine-1-carbothioamide
SMILESCC(C)CN1CCN(C(=S)Nc2ccccc2)CC1
InChIInChI=1S/C15H23N3S/c1-13(2)12-17-8-10-18(11-9-17)15(19)16-14-6-4-3-5-7-14/h3-7,13H,8-12H2,1-2H3,(H,16,19)
InChIKeyYONXODKFNIHPBR-UHFFFAOYSA-N
XLogP2.66
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.44
LogP ≤ 52.66
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

N-phenyl-4-propan-2-ylpiperazine-1-carbothioamide
CID 45366687
4-benzhydryl-N-phenylpiperazine-1-carbothioamide
CID 1109251
N-phenyl-4-propan-2-ylazepane-1-carbothioamide
CID 115627654
4-(1-adamantylmethyl)-N-phenylpiperazine-1-carbothioamide
CID 4557681
N-phenyl-1,2,4,5-tetrahydro-3-benzazepine-3-carbothioamide
CID 115629749
N-phenylmorpholine-4-carbothioamide
CID 139054920
4-[(3-methoxyphenyl)methyl]-N-phenylpiperazine-1-carbothioamide
CID 19289429
4-[(3-fluorophenyl)methyl]-N-phenylpiperazine-1-carbothioamide
CID 17263413
4-[[1-(2-methylpropyl)piperidin-4-yl]amino]-N-phenylpiperidine-1-carboxamide
CID 56717075
N-(3-acetamidophenyl)-4-(2-methylpropyl)piperazine-1-carboxamide
CID 113104003
4-(1,3-benzodioxol-5-ylmethyl)-N-phenylpiperazine-1-carbothioamide
CID 2260888
4-(3-methylbutyl)-N-phenylpiperazine-1-carboxamide
CID 17183789

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpropyl)-N-phenylpiperazine-1-carbothioamide?
The IUPAC name of 4-(2-methylpropyl)-N-phenylpiperazine-1-carbothioamide (CID 45366684) is 4-(2-methylpropyl)-N-phenylpiperazine-1-carbothioamide.
What is the SMILES notation for 4-(2-methylpropyl)-N-phenylpiperazine-1-carbothioamide?
The canonical SMILES for 4-(2-methylpropyl)-N-phenylpiperazine-1-carbothioamide is CC(C)CN1CCN(C(=S)Nc2ccccc2)CC1.
What is the InChIKey of 4-(2-methylpropyl)-N-phenylpiperazine-1-carbothioamide?
The InChIKey is YONXODKFNIHPBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3S/c1-13(2)12-17-8-10-18(11-9-17)15(19)16-14-6-4-3-5-7-14/h3-7,13H,8-12H2,1-2H3,(H,16,19).
What are the key properties of 4-(2-methylpropyl)-N-phenylpiperazine-1-carbothioamide?
4-(2-methylpropyl)-N-phenylpiperazine-1-carbothioamide has a molecular weight of 277.44 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropyl)-N-phenylpiperazine-1-carbothioamide is sourced from PubChem (CID 45366684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).