3-(4-butan-2-ylsulfanyl-2-methylphenyl)-1-(2-hydroxyethyl)-1-prop-2-enylurea

C17H26N2O2S — CID 111424002

IUPAC3-(4-butan-2-ylsulfanyl-2-methylphenyl)-1-(2-hydroxyethyl)-1-prop-2-enylurea
SMILESC=CCN(CCO)C(=O)Nc1ccc(SC(C)CC)cc1C
InChIInChI=1S/C17H26N2O2S/c1-5-9-19(10-11-20)17(21)18-16-8-7-15(12-13(16)3)22-14(4)6-2/h5,7-8,12,14,20H,1,6,9-11H2,2-4H3,(H,18,21)
InChIKeyGNDAGXVLGCIBDP-UHFFFAOYSA-N
MW322.47 g/mol
LogP3.90
Rot. Bonds8

About 3-(4-butan-2-ylsulfanyl-2-methylphenyl)-1-(2-hydroxyethyl)-1-prop-2-enylurea

3-(4-butan-2-ylsulfanyl-2-methylphenyl)-1-(2-hydroxyethyl)-1-prop-2-enylurea (PubChem CID 111424002) has the molecular formula C17H26N2O2S and a molecular weight of 322.47 g/mol. Its IUPAC name is 3-(4-butan-2-ylsulfanyl-2-methylphenyl)-1-(2-hydroxyethyl)-1-prop-2-enylurea.

Molecular Properties

Compound Name3-(4-butan-2-ylsulfanyl-2-methylphenyl)-1-(2-hydroxyethyl)-1-prop-2-enylurea
PubChem CID111424002
Molecular FormulaC17H26N2O2S
Molecular Weight322.47 g/mol
Exact Mass322.17
IUPAC Name3-(4-butan-2-ylsulfanyl-2-methylphenyl)-1-(2-hydroxyethyl)-1-prop-2-enylurea
SMILESC=CCN(CCO)C(=O)Nc1ccc(SC(C)CC)cc1C
InChIInChI=1S/C17H26N2O2S/c1-5-9-19(10-11-20)17(21)18-16-8-7-15(12-13(16)3)22-14(4)6-2/h5,7-8,12,14,20H,1,6,9-11H2,2-4H3,(H,18,21)
InChIKeyGNDAGXVLGCIBDP-UHFFFAOYSA-N
XLogP3.90
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.47
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-[4-[(2S)-butan-2-yl]sulfanyl-2-methylphenyl]-2-propan-2-ylsulfonylpropanamide
CID 52510301
3-amino-N-(4-butan-2-ylsulfanyl-2-methylphenyl)butanamide;hydrochloride
CID 119758951
N-(4-butan-2-ylsulfanyl-2-methylphenyl)piperidine-4-carboxamide
CID 119309241
3-(4-chloro-2-fluorophenyl)-1-(2-hydroxyethyl)-1-prop-2-enylurea
CID 111423865
3-(2-bromo-4-fluorophenyl)-1-(2-hydroxyethyl)-1-prop-2-enylurea
CID 111423941
N-(4-butan-2-ylsulfanyl-2-methylphenyl)morpholine-2-carboxamide
CID 119758954
3-[2-[ethyl(methyl)amino]phenyl]-1-(2-hydroxyethyl)-1-prop-2-enylurea
CID 111424052
3-(2-fluorophenyl)-1-(2-hydroxyethyl)-1-prop-2-enylurea
CID 111423625
1-[4-[(2R)-butan-2-yl]sulfanyl-2-methylphenyl]-3-[(3S)-oxolan-3-yl]urea
CID 97095767
3-amino-N-(4-butan-2-ylsulfanyl-2-methylphenyl)benzamide;hydrochloride
CID 119758947
4-amino-N-(4-butan-2-ylsulfanyl-2-methylphenyl)-3-methoxybutanamide;hydrochloride
CID 120590794
1-(2-hydroxyethyl)-3-phenyl-1-prop-2-enylurea
CID 111423629

Frequently Asked Questions

What is the IUPAC name of 3-(4-butan-2-ylsulfanyl-2-methylphenyl)-1-(2-hydroxyethyl)-1-prop-2-enylurea?
The IUPAC name of 3-(4-butan-2-ylsulfanyl-2-methylphenyl)-1-(2-hydroxyethyl)-1-prop-2-enylurea (CID 111424002) is 3-(4-butan-2-ylsulfanyl-2-methylphenyl)-1-(2-hydroxyethyl)-1-prop-2-enylurea.
What is the SMILES notation for 3-(4-butan-2-ylsulfanyl-2-methylphenyl)-1-(2-hydroxyethyl)-1-prop-2-enylurea?
The canonical SMILES for 3-(4-butan-2-ylsulfanyl-2-methylphenyl)-1-(2-hydroxyethyl)-1-prop-2-enylurea is C=CCN(CCO)C(=O)Nc1ccc(SC(C)CC)cc1C.
What is the InChIKey of 3-(4-butan-2-ylsulfanyl-2-methylphenyl)-1-(2-hydroxyethyl)-1-prop-2-enylurea?
The InChIKey is GNDAGXVLGCIBDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2S/c1-5-9-19(10-11-20)17(21)18-16-8-7-15(12-13(16)3)22-14(4)6-2/h5,7-8,12,14,20H,1,6,9-11H2,2-4H3,(H,18,21).
What are the key properties of 3-(4-butan-2-ylsulfanyl-2-methylphenyl)-1-(2-hydroxyethyl)-1-prop-2-enylurea?
3-(4-butan-2-ylsulfanyl-2-methylphenyl)-1-(2-hydroxyethyl)-1-prop-2-enylurea has a molecular weight of 322.47 g/mol, XLogP of 3.90, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butan-2-ylsulfanyl-2-methylphenyl)-1-(2-hydroxyethyl)-1-prop-2-enylurea is sourced from PubChem (CID 111424002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).