1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-(3-methoxyphenyl)thiourea

C14H17ClN4OS — CID 19571953

IUPAC1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-(3-methoxyphenyl)thiourea
SMILESCCn1cc(Cl)c(CNC(=S)Nc2cccc(OC)c2)n1
InChIInChI=1S/C14H17ClN4OS/c1-3-19-9-12(15)13(18-19)8-16-14(21)17-10-5-4-6-11(7-10)20-2/h4-7,9H,3,8H2,1-2H3,(H2,16,17,21)
InChIKeyGWSCXEVPLOGJLR-UHFFFAOYSA-N
MW324.84 g/mol
LogP3.05
Rot. Bonds5

About 1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-(3-methoxyphenyl)thiourea

1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-(3-methoxyphenyl)thiourea (PubChem CID 19571953) has the molecular formula C14H17ClN4OS and a molecular weight of 324.84 g/mol. Its IUPAC name is 1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-(3-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-(3-methoxyphenyl)thiourea
PubChem CID19571953
Molecular FormulaC14H17ClN4OS
Molecular Weight324.84 g/mol
Exact Mass324.08
IUPAC Name1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-(3-methoxyphenyl)thiourea
SMILESCCn1cc(Cl)c(CNC(=S)Nc2cccc(OC)c2)n1
InChIInChI=1S/C14H17ClN4OS/c1-3-19-9-12(15)13(18-19)8-16-14(21)17-10-5-4-6-11(7-10)20-2/h4-7,9H,3,8H2,1-2H3,(H2,16,17,21)
InChIKeyGWSCXEVPLOGJLR-UHFFFAOYSA-N
XLogP3.05
TPSA51.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.84
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3-(3-methoxyphenyl)thiourea
CID 19327131
1-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-(3-chloro-4-fluorophenyl)thiourea
CID 19572008
1-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-(3-methoxyphenyl)thiourea
CID 19401229
1-[3-(4-chloropyrazol-1-yl)propyl]-3-(3-methoxyphenyl)thiourea
CID 17284015
1-[(3-ethoxyphenyl)methyl]-3-(3-methoxyphenyl)thiourea
CID 100632641
1-(3-ethoxyphenyl)-3-[(3-methoxyphenyl)methyl]thiourea
CID 100763102
1-(3-methoxyphenyl)-3-(pyridin-2-ylmethyl)thiourea
CID 2250497
1-[(1-ethylpyrazol-4-yl)methyl]-3-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]thiourea
CID 19343854
1-ethyl-N-(3-methoxyphenyl)-3-methylpyrazole-4-carboxamide
CID 19474230
1-(3-methoxyphenyl)-3-pentylthiourea
CID 8619704
1-(3-methoxyphenyl)-3-nonylthiourea
CID 19651092
1-[2-(2,4-dichlorophenyl)ethyl]-3-(3-methoxyphenyl)thiourea
CID 8615071

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-(3-methoxyphenyl)thiourea?
The IUPAC name of 1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-(3-methoxyphenyl)thiourea (CID 19571953) is 1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-(3-methoxyphenyl)thiourea.
What is the SMILES notation for 1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-(3-methoxyphenyl)thiourea?
The canonical SMILES for 1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-(3-methoxyphenyl)thiourea is CCn1cc(Cl)c(CNC(=S)Nc2cccc(OC)c2)n1.
What is the InChIKey of 1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-(3-methoxyphenyl)thiourea?
The InChIKey is GWSCXEVPLOGJLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4OS/c1-3-19-9-12(15)13(18-19)8-16-14(21)17-10-5-4-6-11(7-10)20-2/h4-7,9H,3,8H2,1-2H3,(H2,16,17,21).
What are the key properties of 1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-(3-methoxyphenyl)thiourea?
1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-(3-methoxyphenyl)thiourea has a molecular weight of 324.84 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-(3-methoxyphenyl)thiourea is sourced from PubChem (CID 19571953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).