1-[2-(2-methylpyrazol-3-yl)ethyl]-3-phenylthiourea

C13H16N4S — CID 104693343

IUPAC1-[2-(2-methylpyrazol-3-yl)ethyl]-3-phenylthiourea
SMILESCn1nccc1CCNC(=S)Nc1ccccc1
InChIInChI=1S/C13H16N4S/c1-17-12(8-10-15-17)7-9-14-13(18)16-11-5-3-2-4-6-11/h2-6,8,10H,7,9H2,1H3,(H2,14,16,18)
InChIKeyZWNUUNYFWZLFMC-UHFFFAOYSA-N
MW260.37 g/mol
LogP1.95
Rot. Bonds4

About 1-[2-(2-methylpyrazol-3-yl)ethyl]-3-phenylthiourea

1-[2-(2-methylpyrazol-3-yl)ethyl]-3-phenylthiourea (PubChem CID 104693343) has the molecular formula C13H16N4S and a molecular weight of 260.37 g/mol. Its IUPAC name is 1-[2-(2-methylpyrazol-3-yl)ethyl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[2-(2-methylpyrazol-3-yl)ethyl]-3-phenylthiourea
PubChem CID104693343
Molecular FormulaC13H16N4S
Molecular Weight260.37 g/mol
Exact Mass260.11
IUPAC Name1-[2-(2-methylpyrazol-3-yl)ethyl]-3-phenylthiourea
SMILESCn1nccc1CCNC(=S)Nc1ccccc1
InChIInChI=1S/C13H16N4S/c1-17-12(8-10-15-17)7-9-14-13(18)16-11-5-3-2-4-6-11/h2-6,8,10H,7,9H2,1H3,(H2,14,16,18)
InChIKeyZWNUUNYFWZLFMC-UHFFFAOYSA-N
XLogP1.95
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.37
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-methylpyrazol-3-yl)methyl]-3-phenylthiourea
CID 19326795
1-methyl-3-[2-(2-methylpyrazol-3-yl)ethyl]thiourea
CID 104693337
1-amino-3-[2-(2-methylpyrazol-3-yl)ethyl]thiourea
CID 103008072
1-methyl-3-[2-(2-methylpyrazol-3-yl)ethyl]urea
CID 104693382
1-(2-phenylethyl)-3-pyridin-4-ylthiourea
CID 19655618
1-phenyl-3-[7-(phenylcarbamothioylamino)heptyl]thiourea
CID 3094104
1-[2-(3,4-dihydroxyphenyl)ethyl]-3-phenylthiourea
CID 3561930
N-[2-(2-methylpyrazol-3-yl)ethyl]-1-phenylethanamine
CID 113442203
1-(2-imidazol-1-ylethyl)-3-phenylthiourea
CID 115570770
trans-(1R,2R)-N-[2-(2-methylpyrazol-3-yl)ethyl]-2-phenylcyclopropane-1-carboxamide
CID 86286952
1,2-dimethyl-3-[2-(2-methylpyrazol-3-yl)ethyl]guanidine
CID 130987883
2-[2-[2-(2-methylpyrazol-3-yl)ethylamino]-2-oxoethyl]sulfanylacetic acid
CID 103004667

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methylpyrazol-3-yl)ethyl]-3-phenylthiourea?
The IUPAC name of 1-[2-(2-methylpyrazol-3-yl)ethyl]-3-phenylthiourea (CID 104693343) is 1-[2-(2-methylpyrazol-3-yl)ethyl]-3-phenylthiourea.
What is the SMILES notation for 1-[2-(2-methylpyrazol-3-yl)ethyl]-3-phenylthiourea?
The canonical SMILES for 1-[2-(2-methylpyrazol-3-yl)ethyl]-3-phenylthiourea is Cn1nccc1CCNC(=S)Nc1ccccc1.
What is the InChIKey of 1-[2-(2-methylpyrazol-3-yl)ethyl]-3-phenylthiourea?
The InChIKey is ZWNUUNYFWZLFMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4S/c1-17-12(8-10-15-17)7-9-14-13(18)16-11-5-3-2-4-6-11/h2-6,8,10H,7,9H2,1H3,(H2,14,16,18).
What are the key properties of 1-[2-(2-methylpyrazol-3-yl)ethyl]-3-phenylthiourea?
1-[2-(2-methylpyrazol-3-yl)ethyl]-3-phenylthiourea has a molecular weight of 260.37 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methylpyrazol-3-yl)ethyl]-3-phenylthiourea is sourced from PubChem (CID 104693343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).