[4-(2-isothiocyanatoethyl)phenyl]-(4-methylpiperazin-1-yl)methanone

C15H19N3OS — CID 86296649

IUPAC[4-(2-isothiocyanatoethyl)phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccc(CCN=C=S)cc2)CC1
InChIInChI=1S/C15H19N3OS/c1-17-8-10-18(11-9-17)15(19)14-4-2-13(3-5-14)6-7-16-12-20/h2-5H,6-11H2,1H3
InChIKeyNUMQNCLTHPUQCA-UHFFFAOYSA-N
MW289.40 g/mol
LogP1.72
Rot. Bonds4

About [4-(2-isothiocyanatoethyl)phenyl]-(4-methylpiperazin-1-yl)methanone

[4-(2-isothiocyanatoethyl)phenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 86296649) has the molecular formula C15H19N3OS and a molecular weight of 289.40 g/mol. Its IUPAC name is [4-(2-isothiocyanatoethyl)phenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-(2-isothiocyanatoethyl)phenyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID86296649
Molecular FormulaC15H19N3OS
Molecular Weight289.40 g/mol
Exact Mass289.12
IUPAC Name[4-(2-isothiocyanatoethyl)phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccc(CCN=C=S)cc2)CC1
InChIInChI=1S/C15H19N3OS/c1-17-8-10-18(11-9-17)15(19)14-4-2-13(3-5-14)6-7-16-12-20/h2-5H,6-11H2,1H3
InChIKeyNUMQNCLTHPUQCA-UHFFFAOYSA-N
XLogP1.72
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-(4-methylpiperazine-1-carbonyl)benzoic acid;hydrochloride
CID 142705499
1-[4-(4-methylpiperazine-1-carbonyl)phenyl]propan-1-one
CID 112721883
4-(4-methylpiperazine-1-carbonyl)benzamide
CID 60645843
N-[2-(4-fluorophenyl)ethyl]-4-(4-methylpiperazine-1-carbonyl)benzamide
CID 109046101
1-[4-(4-methylbenzoyl)piperazin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 39571083
(4-methylpiperazin-1-yl)-(4-prop-1-ynylphenyl)methanone
CID 123516187
(4-methylpiperazin-1-yl)-[4-(phenylsulfanylmethyl)phenyl]methanone
CID 3692173
ethane;(4-methylpiperazin-1-yl)-(4-prop-1-ynylphenyl)methanone
CID 142080294
(4-methylpiperazin-1-yl)-[4-(4-propan-2-ylphenyl)phenyl]methanone
CID 59232586
[4-(4-methylanilino)phenyl]-(4-methylpiperazin-1-yl)methanone
CID 58968593
N-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-phenylpropanamide
CID 110602623
2-[6-(4-methylpiperazine-1-carbonyl)naphthalen-2-yl]acetonitrile
CID 146403454

Frequently Asked Questions

What is the IUPAC name of [4-(2-isothiocyanatoethyl)phenyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [4-(2-isothiocyanatoethyl)phenyl]-(4-methylpiperazin-1-yl)methanone (CID 86296649) is [4-(2-isothiocyanatoethyl)phenyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-(2-isothiocyanatoethyl)phenyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [4-(2-isothiocyanatoethyl)phenyl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2ccc(CCN=C=S)cc2)CC1.
What is the InChIKey of [4-(2-isothiocyanatoethyl)phenyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is NUMQNCLTHPUQCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3OS/c1-17-8-10-18(11-9-17)15(19)14-4-2-13(3-5-14)6-7-16-12-20/h2-5H,6-11H2,1H3.
What are the key properties of [4-(2-isothiocyanatoethyl)phenyl]-(4-methylpiperazin-1-yl)methanone?
[4-(2-isothiocyanatoethyl)phenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 289.40 g/mol, XLogP of 1.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-isothiocyanatoethyl)phenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 86296649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).