1-[(Z)-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea

C18H19ClF3N5OS — CID 40881483

IUPAC1-[(Z)-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESCc1nn(-c2cccc(C(F)(F)F)c2)c(Cl)c1/C=N\NC(=S)NC[C@@H]1CCCO1
InChIInChI=1S/C18H19ClF3N5OS/c1-11-15(10-24-25-17(29)23-9-14-6-3-7-28-14)16(19)27(26-11)13-5-2-4-12(8-13)18(20,21)22/h2,4-5,8,10,14H,3,6-7,9H2,1H3,(H2,23,25,29)/b24-10-/t14-/m0/s1
InChIKeyKVQKPKXHCFQZLF-PWIJZLFTSA-N
MW445.90 g/mol
LogP3.83
Rot. Bonds5

About 1-[(Z)-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea

1-[(Z)-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea (PubChem CID 40881483) has the molecular formula C18H19ClF3N5OS and a molecular weight of 445.90 g/mol. Its IUPAC name is 1-[(Z)-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-[(Z)-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
PubChem CID40881483
Molecular FormulaC18H19ClF3N5OS
Molecular Weight445.90 g/mol
Exact Mass445.10
IUPAC Name1-[(Z)-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESCc1nn(-c2cccc(C(F)(F)F)c2)c(Cl)c1/C=N\NC(=S)NC[C@@H]1CCCO1
InChIInChI=1S/C18H19ClF3N5OS/c1-11-15(10-24-25-17(29)23-9-14-6-3-7-28-14)16(19)27(26-11)13-5-2-4-12(8-13)18(20,21)22/h2,4-5,8,10,14H,3,6-7,9H2,1H3,(H2,23,25,29)/b24-10-/t14-/m0/s1
InChIKeyKVQKPKXHCFQZLF-PWIJZLFTSA-N
XLogP3.83
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.90
LogP ≤ 53.83
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-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 5188351
1-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 4856078
1-(oxolan-2-ylmethyl)-3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]thiourea
CID 18271462
ethyl N-[(E)-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]carbamate
CID 6902840
2-chloro-N-[(Z)-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]benzamide
CID 6088070
1-[(Z)-(4-chlorophenyl)methylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 6922719
1-[[(2R)-oxolan-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 883340
1-[(E)-(2-methylphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 42992170
1-[(E)-(3,4-difluorophenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 43012257
1-[(4-methylsulfanylphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 3956090
1-[[(2R)-oxolan-2-yl]methyl]-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea
CID 9410123
1-[(Z)-(6-methoxynaphthalen-2-yl)methylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 9409736

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The IUPAC name of 1-[(Z)-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea (CID 40881483) is 1-[(Z)-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea.
What is the SMILES notation for 1-[(Z)-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The canonical SMILES for 1-[(Z)-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea is Cc1nn(-c2cccc(C(F)(F)F)c2)c(Cl)c1/C=N\NC(=S)NC[C@@H]1CCCO1.
What is the InChIKey of 1-[(Z)-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The InChIKey is KVQKPKXHCFQZLF-PWIJZLFTSA-N. The full InChI is InChI=1S/C18H19ClF3N5OS/c1-11-15(10-24-25-17(29)23-9-14-6-3-7-28-14)16(19)27(26-11)13-5-2-4-12(8-13)18(20,21)22/h2,4-5,8,10,14H,3,6-7,9H2,1H3,(H2,23,25,29)/b24-10-/t14-/m0/s1.
What are the key properties of 1-[(Z)-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
1-[(Z)-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea has a molecular weight of 445.90 g/mol, XLogP of 3.83, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 40881483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).