3-[3-(1,3-dithiolan-2-yl)phenyl]-1-[(2S)-1-hydroxypropan-2-yl]-1-methylurea

C14H20N2O2S2 — CID 97253577

IUPAC3-[3-(1,3-dithiolan-2-yl)phenyl]-1-[(2S)-1-hydroxypropan-2-yl]-1-methylurea
SMILESC[C@@H](CO)N(C)C(=O)Nc1cccc(C2SCCS2)c1
InChIInChI=1S/C14H20N2O2S2/c1-10(9-17)16(2)14(18)15-12-5-3-4-11(8-12)13-19-6-7-20-13/h3-5,8,10,13,17H,6-7,9H2,1-2H3,(H,15,18)/t10-/m0/s1
InChIKeyCDWRMERBDOXGBW-JTQLQIEISA-N
MW312.46 g/mol
LogP3.01
Rot. Bonds4

About 3-[3-(1,3-dithiolan-2-yl)phenyl]-1-[(2S)-1-hydroxypropan-2-yl]-1-methylurea

3-[3-(1,3-dithiolan-2-yl)phenyl]-1-[(2S)-1-hydroxypropan-2-yl]-1-methylurea (PubChem CID 97253577) has the molecular formula C14H20N2O2S2 and a molecular weight of 312.46 g/mol. Its IUPAC name is 3-[3-(1,3-dithiolan-2-yl)phenyl]-1-[(2S)-1-hydroxypropan-2-yl]-1-methylurea.

Molecular Properties

Compound Name3-[3-(1,3-dithiolan-2-yl)phenyl]-1-[(2S)-1-hydroxypropan-2-yl]-1-methylurea
PubChem CID97253577
Molecular FormulaC14H20N2O2S2
Molecular Weight312.46 g/mol
Exact Mass312.10
IUPAC Name3-[3-(1,3-dithiolan-2-yl)phenyl]-1-[(2S)-1-hydroxypropan-2-yl]-1-methylurea
SMILESC[C@@H](CO)N(C)C(=O)Nc1cccc(C2SCCS2)c1
InChIInChI=1S/C14H20N2O2S2/c1-10(9-17)16(2)14(18)15-12-5-3-4-11(8-12)13-19-6-7-20-13/h3-5,8,10,13,17H,6-7,9H2,1-2H3,(H,15,18)/t10-/m0/s1
InChIKeyCDWRMERBDOXGBW-JTQLQIEISA-N
XLogP3.01
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(1,3-dithiolan-2-yl)phenyl]-2-methylpentanamide
CID 78811150
3-amino-N-[3-(1,3-dithiolan-2-yl)phenyl]butanamide;hydrochloride
CID 119692147
3-[3-(1,3-dithiolan-2-yl)phenyl]-1-[(3-fluorophenyl)methyl]-1-methylurea
CID 78875031
1-(1-hydroxypropan-2-yl)-1-methyl-3-[3-[1-(methylamino)ethyl]phenyl]urea
CID 104553891
N-[3-(1,3-dithiolan-2-yl)phenyl]-2-methylsulfanylacetamide
CID 35368286
4-(dimethylamino)-N-[3-(1,3-dithiolan-2-yl)phenyl]benzamide
CID 60601174
2-amino-N-[3-(1,3-dithiolan-2-yl)phenyl]-3-methoxypropanamide;hydrochloride
CID 120983933
(2S)-2-amino-N-[3-(1,3-dithiolan-2-yl)phenyl]-3,3-dimethylbutanamide;hydrochloride
CID 119692131
N-[3-(1,3-dithiolan-2-yl)phenyl]-2-methylbenzamide
CID 27889252
2-cyclopentyl-N-[3-(1,3-dithiolan-2-yl)phenyl]acetamide
CID 78811101
N-[3-(1,3-dithian-2-yl)phenyl]-2-methoxyacetamide
CID 32967833
1-(1,3-benzodioxol-5-ylmethyl)-3-[3-(1,3-dithian-2-yl)phenyl]-1-ethylurea
CID 55698763

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1,3-dithiolan-2-yl)phenyl]-1-[(2S)-1-hydroxypropan-2-yl]-1-methylurea?
The IUPAC name of 3-[3-(1,3-dithiolan-2-yl)phenyl]-1-[(2S)-1-hydroxypropan-2-yl]-1-methylurea (CID 97253577) is 3-[3-(1,3-dithiolan-2-yl)phenyl]-1-[(2S)-1-hydroxypropan-2-yl]-1-methylurea.
What is the SMILES notation for 3-[3-(1,3-dithiolan-2-yl)phenyl]-1-[(2S)-1-hydroxypropan-2-yl]-1-methylurea?
The canonical SMILES for 3-[3-(1,3-dithiolan-2-yl)phenyl]-1-[(2S)-1-hydroxypropan-2-yl]-1-methylurea is C[C@@H](CO)N(C)C(=O)Nc1cccc(C2SCCS2)c1.
What is the InChIKey of 3-[3-(1,3-dithiolan-2-yl)phenyl]-1-[(2S)-1-hydroxypropan-2-yl]-1-methylurea?
The InChIKey is CDWRMERBDOXGBW-JTQLQIEISA-N. The full InChI is InChI=1S/C14H20N2O2S2/c1-10(9-17)16(2)14(18)15-12-5-3-4-11(8-12)13-19-6-7-20-13/h3-5,8,10,13,17H,6-7,9H2,1-2H3,(H,15,18)/t10-/m0/s1.
What are the key properties of 3-[3-(1,3-dithiolan-2-yl)phenyl]-1-[(2S)-1-hydroxypropan-2-yl]-1-methylurea?
3-[3-(1,3-dithiolan-2-yl)phenyl]-1-[(2S)-1-hydroxypropan-2-yl]-1-methylurea has a molecular weight of 312.46 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1,3-dithiolan-2-yl)phenyl]-1-[(2S)-1-hydroxypropan-2-yl]-1-methylurea is sourced from PubChem (CID 97253577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).