1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-[3-(3-methylphenoxy)propyl]urea

C16H24N2O4S — CID 94067645

IUPAC1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-[3-(3-methylphenoxy)propyl]urea
SMILESCc1cccc(OCCCNC(=O)NC[C@H]2CCS(=O)(=O)C2)c1
InChIInChI=1S/C16H24N2O4S/c1-13-4-2-5-15(10-13)22-8-3-7-17-16(19)18-11-14-6-9-23(20,21)12-14/h2,4-5,10,14H,3,6-9,11-12H2,1H3,(H2,17,18,19)/t14-/m1/s1
InChIKeyOLTXCCVRBOLUFV-CQSZACIVSA-N
MW340.44 g/mol
LogP1.50
Rot. Bonds7

About 1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-[3-(3-methylphenoxy)propyl]urea

1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-[3-(3-methylphenoxy)propyl]urea (PubChem CID 94067645) has the molecular formula C16H24N2O4S and a molecular weight of 340.44 g/mol. Its IUPAC name is 1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-[3-(3-methylphenoxy)propyl]urea.

Molecular Properties

Compound Name1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-[3-(3-methylphenoxy)propyl]urea
PubChem CID94067645
Molecular FormulaC16H24N2O4S
Molecular Weight340.44 g/mol
Exact Mass340.15
IUPAC Name1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-[3-(3-methylphenoxy)propyl]urea
SMILESCc1cccc(OCCCNC(=O)NC[C@H]2CCS(=O)(=O)C2)c1
InChIInChI=1S/C16H24N2O4S/c1-13-4-2-5-15(10-13)22-8-3-7-17-16(19)18-11-14-6-9-23(20,21)12-14/h2,4-5,10,14H,3,6-9,11-12H2,1H3,(H2,17,18,19)/t14-/m1/s1
InChIKeyOLTXCCVRBOLUFV-CQSZACIVSA-N
XLogP1.50
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.44
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(1,1-dioxothiolan-3-yl)methyl]-3-[2-(3-methylphenoxy)phenyl]urea
CID 72887475
N-(1,1-dioxothiolan-3-yl)-4-(3-methylphenoxy)butanamide
CID 46558987
1-cycloheptyl-3-[2-(3-methylphenoxy)ethyl]urea
CID 38159345
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 55306777
1-[(1,1-dioxothiolan-3-yl)methyl]-3-octadecylurea
CID 43827375
1-(3-aminopropyl)-3-[(1,1-dioxothiolan-3-yl)methyl]urea
CID 117234622
1-[(1,1-dioxothiolan-3-yl)methyl]-3-[3-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]phenyl]urea
CID 102566899
2-(3-methylphenoxy)-N-[3-(3-methylphenoxy)propyl]acetamide
CID 24533364
1-[(1,1-dioxothiolan-3-yl)methyl]-3-[3-(3-methoxypropoxy)phenyl]-2-methylguanidine;hydroiodide
CID 109459961
1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-phenoxybutyl)urea
CID 94026963
1-(3,5-dimethylphenyl)-3-[(1,1-dioxothiolan-3-yl)methyl]urea
CID 47194881
N-[4-[3-(3-methylphenoxy)propylamino]-4-oxobutyl]cyclopropanecarboxamide
CID 46438274

Frequently Asked Questions

What is the IUPAC name of 1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-[3-(3-methylphenoxy)propyl]urea?
The IUPAC name of 1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-[3-(3-methylphenoxy)propyl]urea (CID 94067645) is 1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-[3-(3-methylphenoxy)propyl]urea.
What is the SMILES notation for 1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-[3-(3-methylphenoxy)propyl]urea?
The canonical SMILES for 1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-[3-(3-methylphenoxy)propyl]urea is Cc1cccc(OCCCNC(=O)NC[C@H]2CCS(=O)(=O)C2)c1.
What is the InChIKey of 1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-[3-(3-methylphenoxy)propyl]urea?
The InChIKey is OLTXCCVRBOLUFV-CQSZACIVSA-N. The full InChI is InChI=1S/C16H24N2O4S/c1-13-4-2-5-15(10-13)22-8-3-7-17-16(19)18-11-14-6-9-23(20,21)12-14/h2,4-5,10,14H,3,6-9,11-12H2,1H3,(H2,17,18,19)/t14-/m1/s1.
What are the key properties of 1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-[3-(3-methylphenoxy)propyl]urea?
1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-[3-(3-methylphenoxy)propyl]urea has a molecular weight of 340.44 g/mol, XLogP of 1.50, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-[3-(3-methylphenoxy)propyl]urea is sourced from PubChem (CID 94067645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).