1-[4-(5-pyridin-2-yl-4,5-dihydro-1H-pyrazol-3-yl)phenyl]-3-(pyridin-2-ylmethylideneamino)thiourea

C21H19N7S — CID 154115974

IUPAC1-[4-(5-pyridin-2-yl-4,5-dihydro-1H-pyrazol-3-yl)phenyl]-3-(pyridin-2-ylmethylideneamino)thiourea
SMILESS=C(NN=Cc1ccccn1)Nc1ccc(C2=NNC(c3ccccn3)C2)cc1
InChIInChI=1S/C21H19N7S/c29-21(28-24-14-17-5-1-3-11-22-17)25-16-9-7-15(8-10-16)19-13-20(27-26-19)18-6-2-4-12-23-18/h1-12,14,20,27H,13H2,(H2,25,28,29)
InChIKeyCCLPBBOIGNAYEC-UHFFFAOYSA-N
MW401.50 g/mol
LogP3.24
Rot. Bonds5

About 1-[4-(5-pyridin-2-yl-4,5-dihydro-1H-pyrazol-3-yl)phenyl]-3-(pyridin-2-ylmethylideneamino)thiourea

1-[4-(5-pyridin-2-yl-4,5-dihydro-1H-pyrazol-3-yl)phenyl]-3-(pyridin-2-ylmethylideneamino)thiourea (PubChem CID 154115974) has the molecular formula C21H19N7S and a molecular weight of 401.50 g/mol. Its IUPAC name is 1-[4-(5-pyridin-2-yl-4,5-dihydro-1H-pyrazol-3-yl)phenyl]-3-(pyridin-2-ylmethylideneamino)thiourea.

Molecular Properties

Compound Name1-[4-(5-pyridin-2-yl-4,5-dihydro-1H-pyrazol-3-yl)phenyl]-3-(pyridin-2-ylmethylideneamino)thiourea
PubChem CID154115974
Molecular FormulaC21H19N7S
Molecular Weight401.50 g/mol
Exact Mass401.14
IUPAC Name1-[4-(5-pyridin-2-yl-4,5-dihydro-1H-pyrazol-3-yl)phenyl]-3-(pyridin-2-ylmethylideneamino)thiourea
SMILESS=C(NN=Cc1ccccn1)Nc1ccc(C2=NNC(c3ccccn3)C2)cc1
InChIInChI=1S/C21H19N7S/c29-21(28-24-14-17-5-1-3-11-22-17)25-16-9-7-15(8-10-16)19-13-20(27-26-19)18-6-2-4-12-23-18/h1-12,14,20,27H,13H2,(H2,25,28,29)
InChIKeyCCLPBBOIGNAYEC-UHFFFAOYSA-N
XLogP3.24
TPSA86.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.50
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

1-(4-hydroxyphenyl)-3-[(E)-pyridin-2-ylmethylideneamino]thiourea
CID 177447098
1,3-bis[(E)-pyridin-2-ylmethylideneamino]thiourea;bis(cadmium(2+))
CID 10436322
[(Z)-pyridin-2-ylmethylideneamino]thiourea
CID 5354113
CID 50936105
CID 50936105
bis(methyl N-(pyridin-2-ylmethylideneamino)carbamodithioate);nickel
CID 50911309
dichlorocopper;1-(2-methoxyphenyl)-3-(pyridin-2-ylmethylideneamino)thiourea
CID 3005720
1-[(E)-(6-bromo-2-pyridinyl)methylideneamino]-3-phenylthiourea
CID 162651981
hydrogen sulfate;iron;(pyridin-2-ylmethylideneamino)thiourea
CID 50909656
1-butyl-3-(pyridin-2-ylmethylideneamino)thiourea;dichlorocopper
CID 3005763
1-[(Z)-benzylideneamino]-3-pyridin-2-ylthiourea
CID 5367275
3-(3,4-dimethylphenyl)-N-(pyridin-2-ylmethylideneamino)-1H-pyrazole-5-carboxamide
CID 2039937
3-(4-methylphenyl)sulfanyl-N-[(Z)-pyridin-2-ylmethylideneamino]propanamide
CID 126151317

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-pyridin-2-yl-4,5-dihydro-1H-pyrazol-3-yl)phenyl]-3-(pyridin-2-ylmethylideneamino)thiourea?
The IUPAC name of 1-[4-(5-pyridin-2-yl-4,5-dihydro-1H-pyrazol-3-yl)phenyl]-3-(pyridin-2-ylmethylideneamino)thiourea (CID 154115974) is 1-[4-(5-pyridin-2-yl-4,5-dihydro-1H-pyrazol-3-yl)phenyl]-3-(pyridin-2-ylmethylideneamino)thiourea.
What is the SMILES notation for 1-[4-(5-pyridin-2-yl-4,5-dihydro-1H-pyrazol-3-yl)phenyl]-3-(pyridin-2-ylmethylideneamino)thiourea?
The canonical SMILES for 1-[4-(5-pyridin-2-yl-4,5-dihydro-1H-pyrazol-3-yl)phenyl]-3-(pyridin-2-ylmethylideneamino)thiourea is S=C(NN=Cc1ccccn1)Nc1ccc(C2=NNC(c3ccccn3)C2)cc1.
What is the InChIKey of 1-[4-(5-pyridin-2-yl-4,5-dihydro-1H-pyrazol-3-yl)phenyl]-3-(pyridin-2-ylmethylideneamino)thiourea?
The InChIKey is CCLPBBOIGNAYEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N7S/c29-21(28-24-14-17-5-1-3-11-22-17)25-16-9-7-15(8-10-16)19-13-20(27-26-19)18-6-2-4-12-23-18/h1-12,14,20,27H,13H2,(H2,25,28,29).
What are the key properties of 1-[4-(5-pyridin-2-yl-4,5-dihydro-1H-pyrazol-3-yl)phenyl]-3-(pyridin-2-ylmethylideneamino)thiourea?
1-[4-(5-pyridin-2-yl-4,5-dihydro-1H-pyrazol-3-yl)phenyl]-3-(pyridin-2-ylmethylideneamino)thiourea has a molecular weight of 401.50 g/mol, XLogP of 3.24, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-pyridin-2-yl-4,5-dihydro-1H-pyrazol-3-yl)phenyl]-3-(pyridin-2-ylmethylideneamino)thiourea is sourced from PubChem (CID 154115974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).