1-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-3-(oxolan-2-ylmethyl)thiourea

C18H21ClFN5OS — CID 3280583

IUPAC1-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
SMILESCc1nn(Cc2ccc(F)cc2)c(Cl)c1C=NNC(=S)NCC1CCCO1
InChIInChI=1S/C18H21ClFN5OS/c1-12-16(10-22-23-18(27)21-9-15-3-2-8-26-15)17(19)25(24-12)11-13-4-6-14(20)7-5-13/h4-7,10,15H,2-3,8-9,11H2,1H3,(H2,21,23,27)
InChIKeyCYOVTECBMQNAFH-UHFFFAOYSA-N
MW409.92 g/mol
LogP3.01
Rot. Bonds6

About 1-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-3-(oxolan-2-ylmethyl)thiourea

1-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-3-(oxolan-2-ylmethyl)thiourea (PubChem CID 3280583) has the molecular formula C18H21ClFN5OS and a molecular weight of 409.92 g/mol. Its IUPAC name is 1-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-3-(oxolan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
PubChem CID3280583
Molecular FormulaC18H21ClFN5OS
Molecular Weight409.92 g/mol
Exact Mass409.11
IUPAC Name1-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
SMILESCc1nn(Cc2ccc(F)cc2)c(Cl)c1C=NNC(=S)NCC1CCCO1
InChIInChI=1S/C18H21ClFN5OS/c1-12-16(10-22-23-18(27)21-9-15-3-2-8-26-15)17(19)25(24-12)11-13-4-6-14(20)7-5-13/h4-7,10,15H,2-3,8-9,11H2,1H3,(H2,21,23,27)
InChIKeyCYOVTECBMQNAFH-UHFFFAOYSA-N
XLogP3.01
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.92
LogP ≤ 53.01
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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Frequently Asked Questions

What is the IUPAC name of 1-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-3-(oxolan-2-ylmethyl)thiourea?
The IUPAC name of 1-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-3-(oxolan-2-ylmethyl)thiourea (CID 3280583) is 1-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-3-(oxolan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-3-(oxolan-2-ylmethyl)thiourea?
The canonical SMILES for 1-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-3-(oxolan-2-ylmethyl)thiourea is Cc1nn(Cc2ccc(F)cc2)c(Cl)c1C=NNC(=S)NCC1CCCO1.
What is the InChIKey of 1-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-3-(oxolan-2-ylmethyl)thiourea?
The InChIKey is CYOVTECBMQNAFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClFN5OS/c1-12-16(10-22-23-18(27)21-9-15-3-2-8-26-15)17(19)25(24-12)11-13-4-6-14(20)7-5-13/h4-7,10,15H,2-3,8-9,11H2,1H3,(H2,21,23,27).
What are the key properties of 1-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-3-(oxolan-2-ylmethyl)thiourea?
1-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-3-(oxolan-2-ylmethyl)thiourea has a molecular weight of 409.92 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-3-(oxolan-2-ylmethyl)thiourea is sourced from PubChem (CID 3280583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).