1-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-3-(2-methoxyethyl)thiourea

C10H17ClN4OS — CID 19583444

IUPAC1-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-3-(2-methoxyethyl)thiourea
SMILESCCn1ncc(Cl)c1CNC(=S)NCCOC
InChIInChI=1S/C10H17ClN4OS/c1-3-15-9(8(11)6-14-15)7-13-10(17)12-4-5-16-2/h6H,3-5,7H2,1-2H3,(H2,12,13,17)
InChIKeyNWLRONIWEDTVDP-UHFFFAOYSA-N
MW276.79 g/mol
LogP1.17
Rot. Bonds6

About 1-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-3-(2-methoxyethyl)thiourea

1-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-3-(2-methoxyethyl)thiourea (PubChem CID 19583444) has the molecular formula C10H17ClN4OS and a molecular weight of 276.79 g/mol. Its IUPAC name is 1-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-3-(2-methoxyethyl)thiourea.

Molecular Properties

Compound Name1-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-3-(2-methoxyethyl)thiourea
PubChem CID19583444
Molecular FormulaC10H17ClN4OS
Molecular Weight276.79 g/mol
Exact Mass276.08
IUPAC Name1-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-3-(2-methoxyethyl)thiourea
SMILESCCn1ncc(Cl)c1CNC(=S)NCCOC
InChIInChI=1S/C10H17ClN4OS/c1-3-15-9(8(11)6-14-15)7-13-10(17)12-4-5-16-2/h6H,3-5,7H2,1-2H3,(H2,12,13,17)
InChIKeyNWLRONIWEDTVDP-UHFFFAOYSA-N
XLogP1.17
TPSA51.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.79
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-3-(2-methoxyethyl)thiourea?
The IUPAC name of 1-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-3-(2-methoxyethyl)thiourea (CID 19583444) is 1-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-3-(2-methoxyethyl)thiourea.
What is the SMILES notation for 1-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-3-(2-methoxyethyl)thiourea?
The canonical SMILES for 1-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-3-(2-methoxyethyl)thiourea is CCn1ncc(Cl)c1CNC(=S)NCCOC.
What is the InChIKey of 1-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-3-(2-methoxyethyl)thiourea?
The InChIKey is NWLRONIWEDTVDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17ClN4OS/c1-3-15-9(8(11)6-14-15)7-13-10(17)12-4-5-16-2/h6H,3-5,7H2,1-2H3,(H2,12,13,17).
What are the key properties of 1-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-3-(2-methoxyethyl)thiourea?
1-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-3-(2-methoxyethyl)thiourea has a molecular weight of 276.79 g/mol, XLogP of 1.17, 6 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-5-yl)methyl]-3-(2-methoxyethyl)thiourea is sourced from PubChem (CID 19583444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).