1-butyl-3-[(Z)-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylideneamino]thiourea

C20H22N6S — CID 7933820

IUPAC1-butyl-3-[(Z)-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylideneamino]thiourea
SMILESCCCCNC(=S)N/N=C\c1cn(-c2ccccc2)nc1-c1cccnc1
InChIInChI=1S/C20H22N6S/c1-2-3-12-22-20(27)24-23-14-17-15-26(18-9-5-4-6-10-18)25-19(17)16-8-7-11-21-13-16/h4-11,13-15H,2-3,12H2,1H3,(H2,22,24,27)/b23-14-
InChIKeyMCAGUAUGHNLPTF-UCQKPKSFSA-N
MW378.50 g/mol
LogP3.53
Rot. Bonds7

About 1-butyl-3-[(Z)-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylideneamino]thiourea

1-butyl-3-[(Z)-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylideneamino]thiourea (PubChem CID 7933820) has the molecular formula C20H22N6S and a molecular weight of 378.50 g/mol. Its IUPAC name is 1-butyl-3-[(Z)-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-butyl-3-[(Z)-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylideneamino]thiourea
PubChem CID7933820
Molecular FormulaC20H22N6S
Molecular Weight378.50 g/mol
Exact Mass378.16
IUPAC Name1-butyl-3-[(Z)-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylideneamino]thiourea
SMILESCCCCNC(=S)N/N=C\c1cn(-c2ccccc2)nc1-c1cccnc1
InChIInChI=1S/C20H22N6S/c1-2-3-12-22-20(27)24-23-14-17-15-26(18-9-5-4-6-10-18)25-19(17)16-8-7-11-21-13-16/h4-11,13-15H,2-3,12H2,1H3,(H2,22,24,27)/b23-14-
InChIKeyMCAGUAUGHNLPTF-UCQKPKSFSA-N
XLogP3.53
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[(Z)-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylideneamino]thiourea?
The IUPAC name of 1-butyl-3-[(Z)-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylideneamino]thiourea (CID 7933820) is 1-butyl-3-[(Z)-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylideneamino]thiourea.
What is the SMILES notation for 1-butyl-3-[(Z)-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylideneamino]thiourea?
The canonical SMILES for 1-butyl-3-[(Z)-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylideneamino]thiourea is CCCCNC(=S)N/N=C\c1cn(-c2ccccc2)nc1-c1cccnc1.
What is the InChIKey of 1-butyl-3-[(Z)-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylideneamino]thiourea?
The InChIKey is MCAGUAUGHNLPTF-UCQKPKSFSA-N. The full InChI is InChI=1S/C20H22N6S/c1-2-3-12-22-20(27)24-23-14-17-15-26(18-9-5-4-6-10-18)25-19(17)16-8-7-11-21-13-16/h4-11,13-15H,2-3,12H2,1H3,(H2,22,24,27)/b23-14-.
What are the key properties of 1-butyl-3-[(Z)-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylideneamino]thiourea?
1-butyl-3-[(Z)-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylideneamino]thiourea has a molecular weight of 378.50 g/mol, XLogP of 3.53, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[(Z)-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylideneamino]thiourea is sourced from PubChem (CID 7933820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).