1-[(Z)-(1-benzyl-3-phenylpyrazol-4-yl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea

C23H25N5OS — CID 9410457

IUPAC1-[(Z)-(1-benzyl-3-phenylpyrazol-4-yl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESS=C(NC[C@@H]1CCCO1)N/N=C\c1cn(Cc2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C23H25N5OS/c30-23(24-15-21-12-7-13-29-21)26-25-14-20-17-28(16-18-8-3-1-4-9-18)27-22(20)19-10-5-2-6-11-19/h1-6,8-11,14,17,21H,7,12-13,15-16H2,(H2,24,26,30)/b25-14-/t21-/m0/s1
InChIKeyKLIKWLXVTHOAAK-RWFYVVHNSA-N
MW419.55 g/mol
LogP3.58
Rot. Bonds7

About 1-[(Z)-(1-benzyl-3-phenylpyrazol-4-yl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea

1-[(Z)-(1-benzyl-3-phenylpyrazol-4-yl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea (PubChem CID 9410457) has the molecular formula C23H25N5OS and a molecular weight of 419.55 g/mol. Its IUPAC name is 1-[(Z)-(1-benzyl-3-phenylpyrazol-4-yl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-[(Z)-(1-benzyl-3-phenylpyrazol-4-yl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
PubChem CID9410457
Molecular FormulaC23H25N5OS
Molecular Weight419.55 g/mol
Exact Mass419.18
IUPAC Name1-[(Z)-(1-benzyl-3-phenylpyrazol-4-yl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESS=C(NC[C@@H]1CCCO1)N/N=C\c1cn(Cc2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C23H25N5OS/c30-23(24-15-21-12-7-13-29-21)26-25-14-20-17-28(16-18-8-3-1-4-9-18)27-22(20)19-10-5-2-6-11-19/h1-6,8-11,14,17,21H,7,12-13,15-16H2,(H2,24,26,30)/b25-14-/t21-/m0/s1
InChIKeyKLIKWLXVTHOAAK-RWFYVVHNSA-N
XLogP3.58
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 53.58
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

(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 43016025
1-[(E)-(2-methylphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 42992170
1-(1-benzylpyrazol-4-yl)-3-(oxolan-2-ylmethyl)thiourea
CID 4768948
1-(1-benzylpyrazol-4-yl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 51389953
1-[(Z)-[1-benzyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrazol-4-yl]methylideneamino]-3-methylthiourea
CID 8972985
1-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 4856078
1-[(Z)-(4-anilinophenyl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 7602035
1-[(E)-1H-indol-3-ylmethylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 135726700
1-[[(2R)-oxolan-2-yl]methyl]-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea
CID 9410123
1-[(Z)-(4-chlorophenyl)methylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 6922719
1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-(oxolan-2-ylmethyl)thiourea
CID 19342670
1-[(Z)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 9411009

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-(1-benzyl-3-phenylpyrazol-4-yl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The IUPAC name of 1-[(Z)-(1-benzyl-3-phenylpyrazol-4-yl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea (CID 9410457) is 1-[(Z)-(1-benzyl-3-phenylpyrazol-4-yl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea.
What is the SMILES notation for 1-[(Z)-(1-benzyl-3-phenylpyrazol-4-yl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The canonical SMILES for 1-[(Z)-(1-benzyl-3-phenylpyrazol-4-yl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea is S=C(NC[C@@H]1CCCO1)N/N=C\c1cn(Cc2ccccc2)nc1-c1ccccc1.
What is the InChIKey of 1-[(Z)-(1-benzyl-3-phenylpyrazol-4-yl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The InChIKey is KLIKWLXVTHOAAK-RWFYVVHNSA-N. The full InChI is InChI=1S/C23H25N5OS/c30-23(24-15-21-12-7-13-29-21)26-25-14-20-17-28(16-18-8-3-1-4-9-18)27-22(20)19-10-5-2-6-11-19/h1-6,8-11,14,17,21H,7,12-13,15-16H2,(H2,24,26,30)/b25-14-/t21-/m0/s1.
What are the key properties of 1-[(Z)-(1-benzyl-3-phenylpyrazol-4-yl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
1-[(Z)-(1-benzyl-3-phenylpyrazol-4-yl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea has a molecular weight of 419.55 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-(1-benzyl-3-phenylpyrazol-4-yl)methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 9410457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).