1-[1-(2,4-dimethylphenyl)propan-2-yl]-3-[(3-hydroxythiolan-3-yl)methyl]urea

C17H26N2O2S — CID 71925079

IUPAC1-[1-(2,4-dimethylphenyl)propan-2-yl]-3-[(3-hydroxythiolan-3-yl)methyl]urea
SMILESCc1ccc(CC(C)NC(=O)NCC2(O)CCSC2)c(C)c1
InChIInChI=1S/C17H26N2O2S/c1-12-4-5-15(13(2)8-12)9-14(3)19-16(20)18-10-17(21)6-7-22-11-17/h4-5,8,14,21H,6-7,9-11H2,1-3H3,(H2,18,19,20)
InChIKeyBLNNUXJCBYICRI-UHFFFAOYSA-N
MW322.47 g/mol
LogP2.40
Rot. Bonds5

About 1-[1-(2,4-dimethylphenyl)propan-2-yl]-3-[(3-hydroxythiolan-3-yl)methyl]urea

1-[1-(2,4-dimethylphenyl)propan-2-yl]-3-[(3-hydroxythiolan-3-yl)methyl]urea (PubChem CID 71925079) has the molecular formula C17H26N2O2S and a molecular weight of 322.47 g/mol. Its IUPAC name is 1-[1-(2,4-dimethylphenyl)propan-2-yl]-3-[(3-hydroxythiolan-3-yl)methyl]urea.

Molecular Properties

Compound Name1-[1-(2,4-dimethylphenyl)propan-2-yl]-3-[(3-hydroxythiolan-3-yl)methyl]urea
PubChem CID71925079
Molecular FormulaC17H26N2O2S
Molecular Weight322.47 g/mol
Exact Mass322.17
IUPAC Name1-[1-(2,4-dimethylphenyl)propan-2-yl]-3-[(3-hydroxythiolan-3-yl)methyl]urea
SMILESCc1ccc(CC(C)NC(=O)NCC2(O)CCSC2)c(C)c1
InChIInChI=1S/C17H26N2O2S/c1-12-4-5-15(13(2)8-12)9-14(3)19-16(20)18-10-17(21)6-7-22-11-17/h4-5,8,14,21H,6-7,9-11H2,1-3H3,(H2,18,19,20)
InChIKeyBLNNUXJCBYICRI-UHFFFAOYSA-N
XLogP2.40
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.47
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-hydroxythiolan-3-yl)methyl]-3-propan-2-ylurea
CID 111597399
1-[[(3S)-3-hydroxythiolan-3-yl]methyl]-3-[(2,4,6-trimethylphenyl)methyl]urea
CID 97003268
1-[1-(2,3-dimethylphenyl)ethyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea
CID 71925077
(2R)-2-amino-N-[1-(2,4-dimethylphenyl)propan-2-yl]propanamide
CID 119321025
1-[1-(2,4-dimethylphenyl)propan-2-yl]-3-[(3-hydroxycyclohexyl)methyl]urea
CID 111506164
1-[(2,4-dimethylphenyl)methyl]-3-(1-hydroxypropan-2-yl)urea
CID 110901359
1-amino-N-[(2S)-1-(2,4-dimethylphenyl)propan-2-yl]-3-hydroxycyclobutane-1-carboxamide
CID 164636835
N-[(3-hydroxythiolan-3-yl)methyl]-3-(4-methylphenyl)propanamide
CID 111596948
N-[1-(2,4-dimethylphenyl)propan-2-yl]-2-hydroxycyclopentane-1-carboxamide
CID 110014569
3-(2,4-dimethylphenyl)-N-[(4-hydroxythian-4-yl)methyl]prop-2-enamide
CID 111486575
3-[[(2-bromo-4-methylphenyl)methylamino]methyl]thiolan-3-ol
CID 84590124
2-amino-N-[1-(2,4-dimethylphenyl)propan-2-yl]-3-methylpentanamide
CID 119779245

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-dimethylphenyl)propan-2-yl]-3-[(3-hydroxythiolan-3-yl)methyl]urea?
The IUPAC name of 1-[1-(2,4-dimethylphenyl)propan-2-yl]-3-[(3-hydroxythiolan-3-yl)methyl]urea (CID 71925079) is 1-[1-(2,4-dimethylphenyl)propan-2-yl]-3-[(3-hydroxythiolan-3-yl)methyl]urea.
What is the SMILES notation for 1-[1-(2,4-dimethylphenyl)propan-2-yl]-3-[(3-hydroxythiolan-3-yl)methyl]urea?
The canonical SMILES for 1-[1-(2,4-dimethylphenyl)propan-2-yl]-3-[(3-hydroxythiolan-3-yl)methyl]urea is Cc1ccc(CC(C)NC(=O)NCC2(O)CCSC2)c(C)c1.
What is the InChIKey of 1-[1-(2,4-dimethylphenyl)propan-2-yl]-3-[(3-hydroxythiolan-3-yl)methyl]urea?
The InChIKey is BLNNUXJCBYICRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2S/c1-12-4-5-15(13(2)8-12)9-14(3)19-16(20)18-10-17(21)6-7-22-11-17/h4-5,8,14,21H,6-7,9-11H2,1-3H3,(H2,18,19,20).
What are the key properties of 1-[1-(2,4-dimethylphenyl)propan-2-yl]-3-[(3-hydroxythiolan-3-yl)methyl]urea?
1-[1-(2,4-dimethylphenyl)propan-2-yl]-3-[(3-hydroxythiolan-3-yl)methyl]urea has a molecular weight of 322.47 g/mol, XLogP of 2.40, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,4-dimethylphenyl)propan-2-yl]-3-[(3-hydroxythiolan-3-yl)methyl]urea is sourced from PubChem (CID 71925079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).