[(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)methylideneamino]thiourea

C17H22N6S — CID 4089778

IUPAC[(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)methylideneamino]thiourea
SMILESCc1nn(-c2ccccc2)c(N2CCCCC2)c1C=NNC(N)=S
InChIInChI=1S/C17H22N6S/c1-13-15(12-19-20-17(18)24)16(22-10-6-3-7-11-22)23(21-13)14-8-4-2-5-9-14/h2,4-5,8-9,12H,3,6-7,10-11H2,1H3,(H3,18,20,24)
InChIKeyZUKNGZJFZPKBNY-UHFFFAOYSA-N
MW342.47 g/mol
LogP2.34
Rot. Bonds4

About [(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)methylideneamino]thiourea

[(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)methylideneamino]thiourea (PubChem CID 4089778) has the molecular formula C17H22N6S and a molecular weight of 342.47 g/mol. Its IUPAC name is [(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)methylideneamino]thiourea
PubChem CID4089778
Molecular FormulaC17H22N6S
Molecular Weight342.47 g/mol
Exact Mass342.16
IUPAC Name[(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)methylideneamino]thiourea
SMILESCc1nn(-c2ccccc2)c(N2CCCCC2)c1C=NNC(N)=S
InChIInChI=1S/C17H22N6S/c1-13-15(12-19-20-17(18)24)16(22-10-6-3-7-11-22)23(21-13)14-8-4-2-5-9-14/h2,4-5,8-9,12H,3,6-7,10-11H2,1H3,(H3,18,20,24)
InChIKeyZUKNGZJFZPKBNY-UHFFFAOYSA-N
XLogP2.34
TPSA71.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.47
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl N-[(Z)-(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]carbamate
CID 9291809
N-[(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)methylidene]hydroxylamine
CID 781091
1-[(E)-(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 6905031
N-[(Z)-(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)methylideneamino]adamantane-1-carboxamide
CID 6042470
4,6-dimethyl-N-[(Z)-(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)methylideneamino]pyrimidin-2-amine
CID 6010547
4,6-dimethyl-N-[(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)methylideneamino]pyrimidin-2-amine
CID 4102946
(3S)-N-[(Z)-(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 30449403
N-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]-3-piperidin-1-ylsulfonylbenzamide
CID 5035048
N-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 2486600
N-[(E)-(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)methylideneamino]-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide
CID 162395850
N-[(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 2390859
4-(ethylamino)-N-[(Z)-(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]-3-nitrobenzamide
CID 6012797

Frequently Asked Questions

What is the IUPAC name of [(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)methylideneamino]thiourea?
The IUPAC name of [(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)methylideneamino]thiourea (CID 4089778) is [(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)methylideneamino]thiourea.
What is the SMILES notation for [(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)methylideneamino]thiourea?
The canonical SMILES for [(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)methylideneamino]thiourea is Cc1nn(-c2ccccc2)c(N2CCCCC2)c1C=NNC(N)=S.
What is the InChIKey of [(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)methylideneamino]thiourea?
The InChIKey is ZUKNGZJFZPKBNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6S/c1-13-15(12-19-20-17(18)24)16(22-10-6-3-7-11-22)23(21-13)14-8-4-2-5-9-14/h2,4-5,8-9,12H,3,6-7,10-11H2,1H3,(H3,18,20,24).
What are the key properties of [(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)methylideneamino]thiourea?
[(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)methylideneamino]thiourea has a molecular weight of 342.47 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-methyl-1-phenyl-5-piperidin-1-ylpyrazol-4-yl)methylideneamino]thiourea is sourced from PubChem (CID 4089778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).