(4-pyrazol-1-ylphenyl)methyl N'-propan-2-ylcarbamimidothioate;hydrochloride

C14H19ClN4S — CID 47157680

IUPAC(4-pyrazol-1-ylphenyl)methyl N'-propan-2-ylcarbamimidothioate;hydrochloride
SMILESCC(C)/N=C(\N)SCc1ccc(-n2cccn2)cc1.Cl
InChIInChI=1S/C14H18N4S.ClH/c1-11(2)17-14(15)19-10-12-4-6-13(7-5-12)18-9-3-8-16-18;/h3-9,11H,10H2,1-2H3,(H2,15,17);1H
InChIKeyBCBHMQWRGUTILQ-UHFFFAOYSA-N
MW310.85 g/mol
LogP3.25
Rot. Bonds4

About (4-pyrazol-1-ylphenyl)methyl N'-propan-2-ylcarbamimidothioate;hydrochloride

(4-pyrazol-1-ylphenyl)methyl N'-propan-2-ylcarbamimidothioate;hydrochloride (PubChem CID 47157680) has the molecular formula C14H19ClN4S and a molecular weight of 310.85 g/mol. Its IUPAC name is (4-pyrazol-1-ylphenyl)methyl N'-propan-2-ylcarbamimidothioate;hydrochloride.

Molecular Properties

Compound Name(4-pyrazol-1-ylphenyl)methyl N'-propan-2-ylcarbamimidothioate;hydrochloride
PubChem CID47157680
Molecular FormulaC14H19ClN4S
Molecular Weight310.85 g/mol
Exact Mass310.10
IUPAC Name(4-pyrazol-1-ylphenyl)methyl N'-propan-2-ylcarbamimidothioate;hydrochloride
SMILESCC(C)/N=C(\N)SCc1ccc(-n2cccn2)cc1.Cl
InChIInChI=1S/C14H18N4S.ClH/c1-11(2)17-14(15)19-10-12-4-6-13(7-5-12)18-9-3-8-16-18;/h3-9,11H,10H2,1-2H3,(H2,15,17);1H
InChIKeyBCBHMQWRGUTILQ-UHFFFAOYSA-N
XLogP3.25
TPSA56.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.85
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-pyrazol-1-ylphenyl)methyl N'-propan-2-ylcarbamimidothioate;hydrochloride?
The IUPAC name of (4-pyrazol-1-ylphenyl)methyl N'-propan-2-ylcarbamimidothioate;hydrochloride (CID 47157680) is (4-pyrazol-1-ylphenyl)methyl N'-propan-2-ylcarbamimidothioate;hydrochloride.
What is the SMILES notation for (4-pyrazol-1-ylphenyl)methyl N'-propan-2-ylcarbamimidothioate;hydrochloride?
The canonical SMILES for (4-pyrazol-1-ylphenyl)methyl N'-propan-2-ylcarbamimidothioate;hydrochloride is CC(C)/N=C(\N)SCc1ccc(-n2cccn2)cc1.Cl.
What is the InChIKey of (4-pyrazol-1-ylphenyl)methyl N'-propan-2-ylcarbamimidothioate;hydrochloride?
The InChIKey is BCBHMQWRGUTILQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4S.ClH/c1-11(2)17-14(15)19-10-12-4-6-13(7-5-12)18-9-3-8-16-18;/h3-9,11H,10H2,1-2H3,(H2,15,17);1H.
What are the key properties of (4-pyrazol-1-ylphenyl)methyl N'-propan-2-ylcarbamimidothioate;hydrochloride?
(4-pyrazol-1-ylphenyl)methyl N'-propan-2-ylcarbamimidothioate;hydrochloride has a molecular weight of 310.85 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pyrazol-1-ylphenyl)methyl N'-propan-2-ylcarbamimidothioate;hydrochloride is sourced from PubChem (CID 47157680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).