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

C20H22N6S — CID 8978837

IUPAC1-butyl-3-[(Z)-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylideneamino]thiourea
SMILESCCCCNC(=S)N/N=C\c1cn(-c2ccccc2)nc1-c1ccncc1
InChIInChI=1S/C20H22N6S/c1-2-3-11-22-20(27)24-23-14-17-15-26(18-7-5-4-6-8-18)25-19(17)16-9-12-21-13-10-16/h4-10,12-15H,2-3,11H2,1H3,(H2,22,24,27)/b23-14-
InChIKeyQIDGTGMRQQKBPW-UCQKPKSFSA-N
MW378.50 g/mol
LogP3.53
Rot. Bonds7

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

1-butyl-3-[(Z)-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylideneamino]thiourea (PubChem CID 8978837) 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-4-ylpyrazol-4-yl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-butyl-3-[(Z)-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylideneamino]thiourea
PubChem CID8978837
Molecular FormulaC20H22N6S
Molecular Weight378.50 g/mol
Exact Mass378.16
IUPAC Name1-butyl-3-[(Z)-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylideneamino]thiourea
SMILESCCCCNC(=S)N/N=C\c1cn(-c2ccccc2)nc1-c1ccncc1
InChIInChI=1S/C20H22N6S/c1-2-3-11-22-20(27)24-23-14-17-15-26(18-7-5-4-6-8-18)25-19(17)16-9-12-21-13-10-16/h4-10,12-15H,2-3,11H2,1H3,(H2,22,24,27)/b23-14-
InChIKeyQIDGTGMRQQKBPW-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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Related Compounds

1-butyl-3-[(Z)-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylideneamino]thiourea
CID 7933820
1-[(2S)-1-methoxypropan-2-yl]-3-[(Z)-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylideneamino]thiourea
CID 8979878
1-ethyl-3-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]thiourea
CID 4064501
N-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]tridecanamide
CID 2856899
N-[2-[(2Z)-2-[(1,3-diphenylpyrazol-4-yl)methylidene]hydrazinyl]-2-oxoethyl]dodecanamide
CID 6026582
1-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-3-phenylthiourea
CID 6899908
1-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-prop-2-enylthiourea
CID 6882821
1-butyl-3-[(1,3-diphenylpyrazol-4-yl)methyl]thiourea
CID 19325003
2-chloro-N-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]acetamide
CID 6899907
4,6-dimethyl-N-[(Z)-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylideneamino]pyrimidin-2-amine
CID 8971405
N-[(Z)-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]tetradecanamide
CID 124632202
N-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]hexadecanamide
CID 51061304

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[(Z)-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylideneamino]thiourea?
The IUPAC name of 1-butyl-3-[(Z)-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylideneamino]thiourea (CID 8978837) is 1-butyl-3-[(Z)-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylideneamino]thiourea.
What is the SMILES notation for 1-butyl-3-[(Z)-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylideneamino]thiourea?
The canonical SMILES for 1-butyl-3-[(Z)-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylideneamino]thiourea is CCCCNC(=S)N/N=C\c1cn(-c2ccccc2)nc1-c1ccncc1.
What is the InChIKey of 1-butyl-3-[(Z)-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylideneamino]thiourea?
The InChIKey is QIDGTGMRQQKBPW-UCQKPKSFSA-N. The full InChI is InChI=1S/C20H22N6S/c1-2-3-11-22-20(27)24-23-14-17-15-26(18-7-5-4-6-8-18)25-19(17)16-9-12-21-13-10-16/h4-10,12-15H,2-3,11H2,1H3,(H2,22,24,27)/b23-14-.
What are the key properties of 1-butyl-3-[(Z)-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylideneamino]thiourea?
1-butyl-3-[(Z)-(1-phenyl-3-pyridin-4-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-4-ylpyrazol-4-yl)methylideneamino]thiourea is sourced from PubChem (CID 8978837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).