1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-prop-2-enylthiourea

C14H14ClFN4S — CID 17264829

IUPAC1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)Nc1ccn(Cc2c(F)cccc2Cl)n1
InChIInChI=1S/C14H14ClFN4S/c1-2-7-17-14(21)18-13-6-8-20(19-13)9-10-11(15)4-3-5-12(10)16/h2-6,8H,1,7,9H2,(H2,17,18,19,21)
InChIKeyVLKWKEDWCOPPIB-UHFFFAOYSA-N
MW324.81 g/mol
LogP3.20
Rot. Bonds5

About 1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-prop-2-enylthiourea

1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-prop-2-enylthiourea (PubChem CID 17264829) has the molecular formula C14H14ClFN4S and a molecular weight of 324.81 g/mol. Its IUPAC name is 1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-prop-2-enylthiourea
PubChem CID17264829
Molecular FormulaC14H14ClFN4S
Molecular Weight324.81 g/mol
Exact Mass324.06
IUPAC Name1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)Nc1ccn(Cc2c(F)cccc2Cl)n1
InChIInChI=1S/C14H14ClFN4S/c1-2-7-17-14(21)18-13-6-8-20(19-13)9-10-11(15)4-3-5-12(10)16/h2-6,8H,1,7,9H2,(H2,17,18,19,21)
InChIKeyVLKWKEDWCOPPIB-UHFFFAOYSA-N
XLogP3.20
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.81
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(3-Chlorophenyl)methyl]-1H-pyrazol-3-amine
CID 16195077
1-((2-chlorophenyl)methyl)-1H-pyrazol-5-amine
CID 2560633
1-[(2-chloro-6-fluorophenyl)methyl]-1H-pyrazol-3-amine
CID 588819
N-(3-chloro-2-methylphenyl)-N'-[(1-ethyl-1H-pyrazol-4-yl)methyl]thiourea
CID 970584
N-[1-(2-chloro-6-fluorobenzyl)-1H-pyrazol-3-yl]acetamide
CID 1247534
1-(2-Chlorobenzyl)-1H-pyrazol-3-amine
CID 599015
1-(4-Chlorobenzyl)-1H-pyrazol-3-amine
CID 673690
1-((2,4-Dichlorophenyl)methyl)-1H-pyrazol-3-amine
CID 5302743
N-(4-chlorobenzyl)-4-methyl-1H-pyrazole-1-carbothioamide
CID 970944
4-chloro-1-(2-chloro-6-fluorobenzyl)-1H-pyrazol-3-amine
CID 7022259
1-[(3-chlorophenyl)methyl]-1H-pyrazol-5-amine
CID 7130777
1-((2,6-dichlorophenyl)methyl)-1H-pyrazol-5-amine
CID 7131921

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-prop-2-enylthiourea?
The IUPAC name of 1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-prop-2-enylthiourea (CID 17264829) is 1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-prop-2-enylthiourea is C=CCNC(=S)Nc1ccn(Cc2c(F)cccc2Cl)n1.
What is the InChIKey of 1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-prop-2-enylthiourea?
The InChIKey is VLKWKEDWCOPPIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClFN4S/c1-2-7-17-14(21)18-13-6-8-20(19-13)9-10-11(15)4-3-5-12(10)16/h2-6,8H,1,7,9H2,(H2,17,18,19,21).
What are the key properties of 1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-prop-2-enylthiourea?
1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-prop-2-enylthiourea has a molecular weight of 324.81 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-prop-2-enylthiourea is sourced from PubChem (CID 17264829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).