1-[2-(4-chloropyrazol-1-yl)ethyl]-3-(3,4-dimethoxyphenyl)thiourea

C14H17ClN4O2S — CID 17269012

IUPAC1-[2-(4-chloropyrazol-1-yl)ethyl]-3-(3,4-dimethoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)NCCn2cc(Cl)cn2)cc1OC
InChIInChI=1S/C14H17ClN4O2S/c1-20-12-4-3-11(7-13(12)21-2)18-14(22)16-5-6-19-9-10(15)8-17-19/h3-4,7-9H,5-6H2,1-2H3,(H2,16,18,22)
InChIKeyMAUKFKAXWWRFJX-UHFFFAOYSA-N
MW340.84 g/mol
LogP2.54
Rot. Bonds6

About 1-[2-(4-chloropyrazol-1-yl)ethyl]-3-(3,4-dimethoxyphenyl)thiourea

1-[2-(4-chloropyrazol-1-yl)ethyl]-3-(3,4-dimethoxyphenyl)thiourea (PubChem CID 17269012) has the molecular formula C14H17ClN4O2S and a molecular weight of 340.84 g/mol. Its IUPAC name is 1-[2-(4-chloropyrazol-1-yl)ethyl]-3-(3,4-dimethoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[2-(4-chloropyrazol-1-yl)ethyl]-3-(3,4-dimethoxyphenyl)thiourea
PubChem CID17269012
Molecular FormulaC14H17ClN4O2S
Molecular Weight340.84 g/mol
Exact Mass340.08
IUPAC Name1-[2-(4-chloropyrazol-1-yl)ethyl]-3-(3,4-dimethoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)NCCn2cc(Cl)cn2)cc1OC
InChIInChI=1S/C14H17ClN4O2S/c1-20-12-4-3-11(7-13(12)21-2)18-14(22)16-5-6-19-9-10(15)8-17-19/h3-4,7-9H,5-6H2,1-2H3,(H2,16,18,22)
InChIKeyMAUKFKAXWWRFJX-UHFFFAOYSA-N
XLogP2.54
TPSA60.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.84
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(4-chloropyrazol-1-yl)propyl]-3-(3-methoxyphenyl)thiourea
CID 17284015
1-(3,4-dimethoxyphenyl)-3-[(1-ethylpyrazol-4-yl)methyl]thiourea
CID 17269510
1-(3,4-dimethoxyphenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea
CID 4993331
1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]thiourea
CID 25022550
1-(3,4-dimethoxyphenyl)-3-(3-methoxypropyl)thiourea
CID 2725123
[4-[2-(4-chloropyrazol-1-yl)ethoxy]-3-fluorophenyl]thiourea
CID 169359371
1-(3,4-dimethoxyphenyl)-3-octylthiourea
CID 19651030
1-(3,4-dimethoxyphenyl)-3-(2-phenylethyl)thiourea
CID 7738775
1-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3,4-dimethoxyphenyl)thiourea
CID 1295059
1-(3,5-dichlorophenyl)-3-[3-[(3,5-dichlorophenyl)methoxy]-4-methoxyphenyl]thiourea
CID 10228881
1-[3-(4-chloropyrazol-1-yl)propyl]-3-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19573183
1-(3,4-dichlorophenyl)-3-[3-(4-methylpyrazol-1-yl)propyl]thiourea
CID 19572992

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chloropyrazol-1-yl)ethyl]-3-(3,4-dimethoxyphenyl)thiourea?
The IUPAC name of 1-[2-(4-chloropyrazol-1-yl)ethyl]-3-(3,4-dimethoxyphenyl)thiourea (CID 17269012) is 1-[2-(4-chloropyrazol-1-yl)ethyl]-3-(3,4-dimethoxyphenyl)thiourea.
What is the SMILES notation for 1-[2-(4-chloropyrazol-1-yl)ethyl]-3-(3,4-dimethoxyphenyl)thiourea?
The canonical SMILES for 1-[2-(4-chloropyrazol-1-yl)ethyl]-3-(3,4-dimethoxyphenyl)thiourea is COc1ccc(NC(=S)NCCn2cc(Cl)cn2)cc1OC.
What is the InChIKey of 1-[2-(4-chloropyrazol-1-yl)ethyl]-3-(3,4-dimethoxyphenyl)thiourea?
The InChIKey is MAUKFKAXWWRFJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4O2S/c1-20-12-4-3-11(7-13(12)21-2)18-14(22)16-5-6-19-9-10(15)8-17-19/h3-4,7-9H,5-6H2,1-2H3,(H2,16,18,22).
What are the key properties of 1-[2-(4-chloropyrazol-1-yl)ethyl]-3-(3,4-dimethoxyphenyl)thiourea?
1-[2-(4-chloropyrazol-1-yl)ethyl]-3-(3,4-dimethoxyphenyl)thiourea has a molecular weight of 340.84 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chloropyrazol-1-yl)ethyl]-3-(3,4-dimethoxyphenyl)thiourea is sourced from PubChem (CID 17269012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).