1-[(1,1-dioxothiolan-3-yl)methyl]-3-[3-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]phenyl]urea

C18H26N4O6S2 — CID 102566899

IUPAC1-[(1,1-dioxothiolan-3-yl)methyl]-3-[3-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]phenyl]urea
SMILESO=C(NCC1CCS(=O)(=O)C1)Nc1cccc(NC(=O)NCC2CCS(=O)(=O)C2)c1
InChIInChI=1S/C18H26N4O6S2/c23-17(19-9-13-4-6-29(25,26)11-13)21-15-2-1-3-16(8-15)22-18(24)20-10-14-5-7-30(27,28)12-14/h1-3,8,13-14H,4-7,9-12H2,(H2,19,21,23)(H2,20,22,24)
InChIKeyKRYFNMNCYHCYCT-UHFFFAOYSA-N
MW458.56 g/mol
LogP0.80
Rot. Bonds6

About 1-[(1,1-dioxothiolan-3-yl)methyl]-3-[3-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]phenyl]urea

1-[(1,1-dioxothiolan-3-yl)methyl]-3-[3-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]phenyl]urea (PubChem CID 102566899) has the molecular formula C18H26N4O6S2 and a molecular weight of 458.56 g/mol. Its IUPAC name is 1-[(1,1-dioxothiolan-3-yl)methyl]-3-[3-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]phenyl]urea.

Molecular Properties

Compound Name1-[(1,1-dioxothiolan-3-yl)methyl]-3-[3-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]phenyl]urea
PubChem CID102566899
Molecular FormulaC18H26N4O6S2
Molecular Weight458.56 g/mol
Exact Mass458.13
IUPAC Name1-[(1,1-dioxothiolan-3-yl)methyl]-3-[3-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]phenyl]urea
SMILESO=C(NCC1CCS(=O)(=O)C1)Nc1cccc(NC(=O)NCC2CCS(=O)(=O)C2)c1
InChIInChI=1S/C18H26N4O6S2/c23-17(19-9-13-4-6-29(25,26)11-13)21-15-2-1-3-16(8-15)22-18(24)20-10-14-5-7-30(27,28)12-14/h1-3,8,13-14H,4-7,9-12H2,(H2,19,21,23)(H2,20,22,24)
InChIKeyKRYFNMNCYHCYCT-UHFFFAOYSA-N
XLogP0.80
TPSA150.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 50.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 1-[(1,1-dioxothiolan-3-yl)methyl]-3-[3-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]phenyl]urea with MolForge

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Related Compounds

1-[4-(aminomethyl)phenyl]-3-[(1,1-dioxothiolan-3-yl)methyl]urea
CID 62132159
1-(3,5-dimethylphenyl)-3-[(1,1-dioxothiolan-3-yl)methyl]urea
CID 47194881
1-(4-aminophenyl)-3-[(1,1-dioxothiolan-3-yl)methyl]urea
CID 43827844
1-[(1,1-dioxothiolan-3-yl)methyl]-3-[3-(1H-imidazol-5-yl)phenyl]urea
CID 74240313
1-[(1,1-dioxothiolan-3-yl)methyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 47032195
1-[(1,1-dioxothian-4-yl)methyl]-3-(3-pyrrol-1-ylphenyl)urea
CID 91646321
1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-quinolin-3-ylurea
CID 95126841
1-[4-(1-aminoethyl)phenyl]-3-[(1,1-dioxothiolan-3-yl)methyl]urea
CID 62131297
1-[3-[(5-cyano-2-pyridinyl)oxy]phenyl]-3-[(1,1-dioxothiolan-3-yl)methyl]urea
CID 119032827
1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-(1H-pyrazol-4-yl)urea
CID 95129992
1-(4-chloro-2-methylphenyl)-3-[(1,1-dioxothiolan-3-yl)methyl]urea
CID 47031989
5-[[(3S)-1,1-dioxothiolan-3-yl]methylcarbamoylamino]-2-methoxy-N-methylbenzamide
CID 97436715

Frequently Asked Questions

What is the IUPAC name of 1-[(1,1-dioxothiolan-3-yl)methyl]-3-[3-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]phenyl]urea?
The IUPAC name of 1-[(1,1-dioxothiolan-3-yl)methyl]-3-[3-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]phenyl]urea (CID 102566899) is 1-[(1,1-dioxothiolan-3-yl)methyl]-3-[3-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]phenyl]urea.
What is the SMILES notation for 1-[(1,1-dioxothiolan-3-yl)methyl]-3-[3-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]phenyl]urea?
The canonical SMILES for 1-[(1,1-dioxothiolan-3-yl)methyl]-3-[3-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]phenyl]urea is O=C(NCC1CCS(=O)(=O)C1)Nc1cccc(NC(=O)NCC2CCS(=O)(=O)C2)c1.
What is the InChIKey of 1-[(1,1-dioxothiolan-3-yl)methyl]-3-[3-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]phenyl]urea?
The InChIKey is KRYFNMNCYHCYCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O6S2/c23-17(19-9-13-4-6-29(25,26)11-13)21-15-2-1-3-16(8-15)22-18(24)20-10-14-5-7-30(27,28)12-14/h1-3,8,13-14H,4-7,9-12H2,(H2,19,21,23)(H2,20,22,24).
What are the key properties of 1-[(1,1-dioxothiolan-3-yl)methyl]-3-[3-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]phenyl]urea?
1-[(1,1-dioxothiolan-3-yl)methyl]-3-[3-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]phenyl]urea has a molecular weight of 458.56 g/mol, XLogP of 0.80, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,1-dioxothiolan-3-yl)methyl]-3-[3-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]phenyl]urea is sourced from PubChem (CID 102566899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).