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

C11H19ClN4S — CID 17024053

IUPAC1-butan-2-yl-3-[(4-chloro-1-ethylpyrazol-5-yl)methyl]thiourea
SMILESCCC(C)NC(=S)NCc1c(Cl)cnn1CC
InChIInChI=1S/C11H19ClN4S/c1-4-8(3)15-11(17)13-7-10-9(12)6-14-16(10)5-2/h6,8H,4-5,7H2,1-3H3,(H2,13,15,17)
InChIKeyTUBWXGLAZJXWMO-UHFFFAOYSA-N
MW274.82 g/mol
LogP2.32
Rot. Bonds5

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

1-butan-2-yl-3-[(4-chloro-1-ethylpyrazol-5-yl)methyl]thiourea (PubChem CID 17024053) has the molecular formula C11H19ClN4S and a molecular weight of 274.82 g/mol. Its IUPAC name is 1-butan-2-yl-3-[(4-chloro-1-ethylpyrazol-5-yl)methyl]thiourea.

Molecular Properties

Compound Name1-butan-2-yl-3-[(4-chloro-1-ethylpyrazol-5-yl)methyl]thiourea
PubChem CID17024053
Molecular FormulaC11H19ClN4S
Molecular Weight274.82 g/mol
Exact Mass274.10
IUPAC Name1-butan-2-yl-3-[(4-chloro-1-ethylpyrazol-5-yl)methyl]thiourea
SMILESCCC(C)NC(=S)NCc1c(Cl)cnn1CC
InChIInChI=1S/C11H19ClN4S/c1-4-8(3)15-11(17)13-7-10-9(12)6-14-16(10)5-2/h6,8H,4-5,7H2,1-3H3,(H2,13,15,17)
InChIKeyTUBWXGLAZJXWMO-UHFFFAOYSA-N
XLogP2.32
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.82
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-[(4-chloro-1-ethylpyrazol-5-yl)methyl]thiourea?
The IUPAC name of 1-butan-2-yl-3-[(4-chloro-1-ethylpyrazol-5-yl)methyl]thiourea (CID 17024053) is 1-butan-2-yl-3-[(4-chloro-1-ethylpyrazol-5-yl)methyl]thiourea.
What is the SMILES notation for 1-butan-2-yl-3-[(4-chloro-1-ethylpyrazol-5-yl)methyl]thiourea?
The canonical SMILES for 1-butan-2-yl-3-[(4-chloro-1-ethylpyrazol-5-yl)methyl]thiourea is CCC(C)NC(=S)NCc1c(Cl)cnn1CC.
What is the InChIKey of 1-butan-2-yl-3-[(4-chloro-1-ethylpyrazol-5-yl)methyl]thiourea?
The InChIKey is TUBWXGLAZJXWMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19ClN4S/c1-4-8(3)15-11(17)13-7-10-9(12)6-14-16(10)5-2/h6,8H,4-5,7H2,1-3H3,(H2,13,15,17).
What are the key properties of 1-butan-2-yl-3-[(4-chloro-1-ethylpyrazol-5-yl)methyl]thiourea?
1-butan-2-yl-3-[(4-chloro-1-ethylpyrazol-5-yl)methyl]thiourea has a molecular weight of 274.82 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-[(4-chloro-1-ethylpyrazol-5-yl)methyl]thiourea is sourced from PubChem (CID 17024053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).