1-[(Z)-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea

C20H23N5OS2 — CID 9176218

IUPAC1-[(Z)-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
SMILESCOC[C@H](C)NC(=S)N/N=C\c1cn(Cc2ccccc2)nc1-c1cccs1
InChIInChI=1S/C20H23N5OS2/c1-15(14-26-2)22-20(27)23-21-11-17-13-25(12-16-7-4-3-5-8-16)24-19(17)18-9-6-10-28-18/h3-11,13,15H,12,14H2,1-2H3,(H2,22,23,27)/b21-11-/t15-/m0/s1
InChIKeyJWMRZVCPBRMOCC-SYZMQFJCSA-N
MW413.57 g/mol
LogP3.49
Rot. Bonds8

About 1-[(Z)-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea

1-[(Z)-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea (PubChem CID 9176218) has the molecular formula C20H23N5OS2 and a molecular weight of 413.57 g/mol. Its IUPAC name is 1-[(Z)-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea.

Molecular Properties

Compound Name1-[(Z)-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
PubChem CID9176218
Molecular FormulaC20H23N5OS2
Molecular Weight413.57 g/mol
Exact Mass413.13
IUPAC Name1-[(Z)-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
SMILESCOC[C@H](C)NC(=S)N/N=C\c1cn(Cc2ccccc2)nc1-c1cccs1
InChIInChI=1S/C20H23N5OS2/c1-15(14-26-2)22-20(27)23-21-11-17-13-25(12-16-7-4-3-5-8-16)24-19(17)18-9-6-10-28-18/h3-11,13,15H,12,14H2,1-2H3,(H2,22,23,27)/b21-11-/t15-/m0/s1
InChIKeyJWMRZVCPBRMOCC-SYZMQFJCSA-N
XLogP3.49
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.57
LogP ≤ 53.49
H-Bond Donors ≤ 52
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

N-[(Z)-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]acetamide
CID 9074309
1-benzyl-N-[(2S)-1-methoxypropan-2-yl]-3-thiophen-2-ylpyrazole-4-carboxamide
CID 42282130
N'-[(Z)-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]oxamide
CID 9120952
N-[(Z)-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]-4-methylbenzamide
CID 9175314
N-[(Z)-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]thiophene-2-carboxamide
CID 9211955
1-[(2S)-1-methoxypropan-2-yl]-3-[(Z)-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylideneamino]thiourea
CID 8979878
N-[(Z)-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]-2-(2-oxo-1-pyridinyl)acetamide
CID 8883635
1-benzyl-N-propan-2-yl-3-thiophen-2-ylpyrazole-4-carboxamide
CID 42282124
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
CID 7186623
(Z)-1-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-N-(4-methylpiperazin-1-yl)methanimine
CID 9058693
1-[(Z)-(2-fluorophenyl)methylideneamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
CID 9175967
2-[(Z)-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]isoindole-1,3-dione
CID 9072543

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea?
The IUPAC name of 1-[(Z)-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea (CID 9176218) is 1-[(Z)-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea.
What is the SMILES notation for 1-[(Z)-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea?
The canonical SMILES for 1-[(Z)-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea is COC[C@H](C)NC(=S)N/N=C\c1cn(Cc2ccccc2)nc1-c1cccs1.
What is the InChIKey of 1-[(Z)-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea?
The InChIKey is JWMRZVCPBRMOCC-SYZMQFJCSA-N. The full InChI is InChI=1S/C20H23N5OS2/c1-15(14-26-2)22-20(27)23-21-11-17-13-25(12-16-7-4-3-5-8-16)24-19(17)18-9-6-10-28-18/h3-11,13,15H,12,14H2,1-2H3,(H2,22,23,27)/b21-11-/t15-/m0/s1.
What are the key properties of 1-[(Z)-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea?
1-[(Z)-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea has a molecular weight of 413.57 g/mol, XLogP of 3.49, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea is sourced from PubChem (CID 9176218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).