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

C20H22N6OS — CID 8979878

IUPAC1-[(2S)-1-methoxypropan-2-yl]-3-[(Z)-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylideneamino]thiourea
SMILESCOC[C@H](C)NC(=S)N/N=C\c1cn(-c2ccccc2)nc1-c1ccncc1
InChIInChI=1S/C20H22N6OS/c1-15(14-27-2)23-20(28)24-22-12-17-13-26(18-6-4-3-5-7-18)25-19(17)16-8-10-21-11-9-16/h3-13,15H,14H2,1-2H3,(H2,23,24,28)/b22-12-/t15-/m0/s1
InChIKeyAMXXVSXPSTZWRD-QZDMBBGESA-N
MW394.50 g/mol
LogP2.77
Rot. Bonds7

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

1-[(2S)-1-methoxypropan-2-yl]-3-[(Z)-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylideneamino]thiourea (PubChem CID 8979878) has the molecular formula C20H22N6OS and a molecular weight of 394.50 g/mol. Its IUPAC name is 1-[(2S)-1-methoxypropan-2-yl]-3-[(Z)-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-[(2S)-1-methoxypropan-2-yl]-3-[(Z)-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylideneamino]thiourea
PubChem CID8979878
Molecular FormulaC20H22N6OS
Molecular Weight394.50 g/mol
Exact Mass394.16
IUPAC Name1-[(2S)-1-methoxypropan-2-yl]-3-[(Z)-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylideneamino]thiourea
SMILESCOC[C@H](C)NC(=S)N/N=C\c1cn(-c2ccccc2)nc1-c1ccncc1
InChIInChI=1S/C20H22N6OS/c1-15(14-27-2)23-20(28)24-22-12-17-13-26(18-6-4-3-5-7-18)25-19(17)16-8-10-21-11-9-16/h3-13,15H,14H2,1-2H3,(H2,23,24,28)/b22-12-/t15-/m0/s1
InChIKeyAMXXVSXPSTZWRD-QZDMBBGESA-N
XLogP2.77
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 52.77
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

1-butyl-3-[(Z)-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylideneamino]thiourea
CID 8978837
1-[(E)-(1,3-diphenylpyrazol-4-yl)methylideneamino]-3-phenylthiourea
CID 6899908
1-[(Z)-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
CID 9176218
1-ethyl-3-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylideneamino]thiourea
CID 4064501
1-[(E)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-prop-2-enylthiourea
CID 6882821
1-butyl-3-[(Z)-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methylideneamino]thiourea
CID 7933820
1-[(Z)-(2-fluorophenyl)methylideneamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
CID 9175967
4,6-dimethyl-N-[(Z)-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylideneamino]pyrimidin-2-amine
CID 8971405
1-(2,3-dimethylphenyl)-3-[(1,3-diphenylpyrazol-4-yl)methylideneamino]thiourea
CID 3966220
2,6-dichloro-N-[(E)-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylideneamino]aniline
CID 75362969
1-[(Z)-[3-(2-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-methylthiourea
CID 9071653
N-[(Z)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]pyridine-2-carboxamide
CID 7976863

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-methoxypropan-2-yl]-3-[(Z)-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylideneamino]thiourea?
The IUPAC name of 1-[(2S)-1-methoxypropan-2-yl]-3-[(Z)-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylideneamino]thiourea (CID 8979878) is 1-[(2S)-1-methoxypropan-2-yl]-3-[(Z)-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylideneamino]thiourea.
What is the SMILES notation for 1-[(2S)-1-methoxypropan-2-yl]-3-[(Z)-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylideneamino]thiourea?
The canonical SMILES for 1-[(2S)-1-methoxypropan-2-yl]-3-[(Z)-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylideneamino]thiourea is COC[C@H](C)NC(=S)N/N=C\c1cn(-c2ccccc2)nc1-c1ccncc1.
What is the InChIKey of 1-[(2S)-1-methoxypropan-2-yl]-3-[(Z)-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylideneamino]thiourea?
The InChIKey is AMXXVSXPSTZWRD-QZDMBBGESA-N. The full InChI is InChI=1S/C20H22N6OS/c1-15(14-27-2)23-20(28)24-22-12-17-13-26(18-6-4-3-5-7-18)25-19(17)16-8-10-21-11-9-16/h3-13,15H,14H2,1-2H3,(H2,23,24,28)/b22-12-/t15-/m0/s1.
What are the key properties of 1-[(2S)-1-methoxypropan-2-yl]-3-[(Z)-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylideneamino]thiourea?
1-[(2S)-1-methoxypropan-2-yl]-3-[(Z)-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylideneamino]thiourea has a molecular weight of 394.50 g/mol, XLogP of 2.77, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-methoxypropan-2-yl]-3-[(Z)-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylideneamino]thiourea is sourced from PubChem (CID 8979878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).