1-[(Z)-[5-chloro-1-(2,5-dimethylphenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea

C18H24ClN5OS — CID 9175692

IUPAC1-[(Z)-[5-chloro-1-(2,5-dimethylphenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
SMILESCOC[C@H](C)NC(=S)N/N=C\c1c(C)nn(-c2cc(C)ccc2C)c1Cl
InChIInChI=1S/C18H24ClN5OS/c1-11-6-7-12(2)16(8-11)24-17(19)15(14(4)23-24)9-20-22-18(26)21-13(3)10-25-5/h6-9,13H,10H2,1-5H3,(H2,21,22,26)/b20-9-/t13-/m0/s1
InChIKeyZOGIGIKGBWBBMQ-CCSWUNFSSA-N
MW393.94 g/mol
LogP3.28
Rot. Bonds6

About 1-[(Z)-[5-chloro-1-(2,5-dimethylphenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea

1-[(Z)-[5-chloro-1-(2,5-dimethylphenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea (PubChem CID 9175692) has the molecular formula C18H24ClN5OS and a molecular weight of 393.94 g/mol. Its IUPAC name is 1-[(Z)-[5-chloro-1-(2,5-dimethylphenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea.

Molecular Properties

Compound Name1-[(Z)-[5-chloro-1-(2,5-dimethylphenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
PubChem CID9175692
Molecular FormulaC18H24ClN5OS
Molecular Weight393.94 g/mol
Exact Mass393.14
IUPAC Name1-[(Z)-[5-chloro-1-(2,5-dimethylphenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
SMILESCOC[C@H](C)NC(=S)N/N=C\c1c(C)nn(-c2cc(C)ccc2C)c1Cl
InChIInChI=1S/C18H24ClN5OS/c1-11-6-7-12(2)16(8-11)24-17(19)15(14(4)23-24)9-20-22-18(26)21-13(3)10-25-5/h6-9,13H,10H2,1-5H3,(H2,21,22,26)/b20-9-/t13-/m0/s1
InChIKeyZOGIGIKGBWBBMQ-CCSWUNFSSA-N
XLogP3.28
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.94
LogP ≤ 53.28
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

1-[(2R)-1-methoxypropan-2-yl]-3-[(Z)-(2,4,6-trimethylphenyl)methylideneamino]thiourea
CID 9176040
1-[(Z)-(1-butyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
CID 9175819
1-[(Z)-(2-chloro-7-methylquinolin-3-yl)methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
CID 9176176
N-[(Z)-[5-chloro-1-(2,5-dimethylphenyl)-3-methylpyrazol-4-yl]methylideneamino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 9463792
N-[(Z)-[5-chloro-1-(2,5-dimethylphenyl)-3-methylpyrazol-4-yl]methylideneamino]-2-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 9029891
1-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-(2-methoxyethyl)thiourea
CID 6892970
1-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-(2,5-dimethylphenyl)thiourea
CID 2444444
1-[(2R)-1-methoxypropan-2-yl]-3-[(Z)-(4-methylsulfanylphenyl)methylideneamino]thiourea
CID 9176021
1-[(Z)-(2,3-dichlorophenyl)methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
CID 9175874
1-[(E)-(4-hydroxyphenyl)methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
CID 135784660
N-[[5-chloro-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]methylideneamino]-2-(2,5-dimethylphenoxy)acetamide
CID 2127415
2-[(2Z)-2-[[5-chloro-1-(2,5-dimethylphenyl)-3-methylpyrazol-4-yl]methylidene]hydrazinyl]-4-methyl-1H-pyrimidin-6-one
CID 135824080

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-[5-chloro-1-(2,5-dimethylphenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea?
The IUPAC name of 1-[(Z)-[5-chloro-1-(2,5-dimethylphenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea (CID 9175692) is 1-[(Z)-[5-chloro-1-(2,5-dimethylphenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea.
What is the SMILES notation for 1-[(Z)-[5-chloro-1-(2,5-dimethylphenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea?
The canonical SMILES for 1-[(Z)-[5-chloro-1-(2,5-dimethylphenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea is COC[C@H](C)NC(=S)N/N=C\c1c(C)nn(-c2cc(C)ccc2C)c1Cl.
What is the InChIKey of 1-[(Z)-[5-chloro-1-(2,5-dimethylphenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea?
The InChIKey is ZOGIGIKGBWBBMQ-CCSWUNFSSA-N. The full InChI is InChI=1S/C18H24ClN5OS/c1-11-6-7-12(2)16(8-11)24-17(19)15(14(4)23-24)9-20-22-18(26)21-13(3)10-25-5/h6-9,13H,10H2,1-5H3,(H2,21,22,26)/b20-9-/t13-/m0/s1.
What are the key properties of 1-[(Z)-[5-chloro-1-(2,5-dimethylphenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea?
1-[(Z)-[5-chloro-1-(2,5-dimethylphenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea has a molecular weight of 393.94 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-[5-chloro-1-(2,5-dimethylphenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea is sourced from PubChem (CID 9175692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).