1-(3,4-dihydro-2H-thiochromen-4-yl)-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]urea

C17H22N4OS — CID 71894079

IUPAC1-(3,4-dihydro-2H-thiochromen-4-yl)-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]urea
SMILESCc1[nH]ncc1CCCNC(=O)NC1CCSc2ccccc21
InChIInChI=1S/C17H22N4OS/c1-12-13(11-19-21-12)5-4-9-18-17(22)20-15-8-10-23-16-7-3-2-6-14(15)16/h2-3,6-7,11,15H,4-5,8-10H2,1H3,(H,19,21)(H2,18,20,22)
InChIKeyFOIHIMPQWNRHFC-UHFFFAOYSA-N
MW330.46 g/mol
LogP3.19
Rot. Bonds5

About 1-(3,4-dihydro-2H-thiochromen-4-yl)-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]urea

1-(3,4-dihydro-2H-thiochromen-4-yl)-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]urea (PubChem CID 71894079) has the molecular formula C17H22N4OS and a molecular weight of 330.46 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-thiochromen-4-yl)-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]urea.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-thiochromen-4-yl)-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]urea
PubChem CID71894079
Molecular FormulaC17H22N4OS
Molecular Weight330.46 g/mol
Exact Mass330.15
IUPAC Name1-(3,4-dihydro-2H-thiochromen-4-yl)-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]urea
SMILESCc1[nH]ncc1CCCNC(=O)NC1CCSc2ccccc21
InChIInChI=1S/C17H22N4OS/c1-12-13(11-19-21-12)5-4-9-18-17(22)20-15-8-10-23-16-7-3-2-6-14(15)16/h2-3,6-7,11,15H,4-5,8-10H2,1H3,(H,19,21)(H2,18,20,22)
InChIKeyFOIHIMPQWNRHFC-UHFFFAOYSA-N
XLogP3.19
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.46
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dihydro-2H-thiochromen-4-yl)-3-[2-(2-methoxyphenyl)ethyl]urea
CID 42952555
8-fluoro-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 62040250
1-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3-(1,2,3,4-tetrahydroquinolin-3-yl)urea
CID 146092953
1-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-[2-(4-methylphenoxy)ethyl]urea
CID 51935191
1-[(3R)-1,1-dioxothiolan-3-yl]-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]urea
CID 95133447
2-cyclopentyl-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]acetamide
CID 62037988
1-[[2-(hydroxymethyl)phenyl]methyl]-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]urea
CID 110911683
1-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-[2-(4-methoxyphenoxy)ethyl]urea
CID 51935223
1-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(pyridin-4-ylmethyl)urea
CID 94054830
3-[3-(5-methyl-1H-pyrazol-4-yl)propylcarbamoylamino]propanoic acid
CID 62040744
1-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-3-(2-morpholin-4-ylethyl)urea
CID 94021234
1-(3,4-dihydro-2H-thiochromen-4-yl)-3-(2-hydroxy-3-methylsulfonylpropyl)urea
CID 166255179

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-thiochromen-4-yl)-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]urea?
The IUPAC name of 1-(3,4-dihydro-2H-thiochromen-4-yl)-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]urea (CID 71894079) is 1-(3,4-dihydro-2H-thiochromen-4-yl)-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]urea.
What is the SMILES notation for 1-(3,4-dihydro-2H-thiochromen-4-yl)-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]urea?
The canonical SMILES for 1-(3,4-dihydro-2H-thiochromen-4-yl)-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]urea is Cc1[nH]ncc1CCCNC(=O)NC1CCSc2ccccc21.
What is the InChIKey of 1-(3,4-dihydro-2H-thiochromen-4-yl)-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]urea?
The InChIKey is FOIHIMPQWNRHFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4OS/c1-12-13(11-19-21-12)5-4-9-18-17(22)20-15-8-10-23-16-7-3-2-6-14(15)16/h2-3,6-7,11,15H,4-5,8-10H2,1H3,(H,19,21)(H2,18,20,22).
What are the key properties of 1-(3,4-dihydro-2H-thiochromen-4-yl)-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]urea?
1-(3,4-dihydro-2H-thiochromen-4-yl)-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]urea has a molecular weight of 330.46 g/mol, XLogP of 3.19, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-thiochromen-4-yl)-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]urea is sourced from PubChem (CID 71894079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).