1-[(1,1-dioxothiolan-3-yl)methyl]-3-[3-(1H-imidazol-5-yl)phenyl]urea

C15H18N4O3S — CID 74240313

IUPAC1-[(1,1-dioxothiolan-3-yl)methyl]-3-[3-(1H-imidazol-5-yl)phenyl]urea
SMILESO=C(NCC1CCS(=O)(=O)C1)Nc1cccc(-c2cnc[nH]2)c1
InChIInChI=1S/C15H18N4O3S/c20-15(17-7-11-4-5-23(21,22)9-11)19-13-3-1-2-12(6-13)14-8-16-10-18-14/h1-3,6,8,10-11H,4-5,7,9H2,(H,16,18)(H2,17,19,20)
InChIKeyNMWDSVUQXJHSMJ-UHFFFAOYSA-N
MW334.40 g/mol
LogP1.63
Rot. Bonds4

About 1-[(1,1-dioxothiolan-3-yl)methyl]-3-[3-(1H-imidazol-5-yl)phenyl]urea

1-[(1,1-dioxothiolan-3-yl)methyl]-3-[3-(1H-imidazol-5-yl)phenyl]urea (PubChem CID 74240313) has the molecular formula C15H18N4O3S and a molecular weight of 334.40 g/mol. Its IUPAC name is 1-[(1,1-dioxothiolan-3-yl)methyl]-3-[3-(1H-imidazol-5-yl)phenyl]urea.

Molecular Properties

Compound Name1-[(1,1-dioxothiolan-3-yl)methyl]-3-[3-(1H-imidazol-5-yl)phenyl]urea
PubChem CID74240313
Molecular FormulaC15H18N4O3S
Molecular Weight334.40 g/mol
Exact Mass334.11
IUPAC Name1-[(1,1-dioxothiolan-3-yl)methyl]-3-[3-(1H-imidazol-5-yl)phenyl]urea
SMILESO=C(NCC1CCS(=O)(=O)C1)Nc1cccc(-c2cnc[nH]2)c1
InChIInChI=1S/C15H18N4O3S/c20-15(17-7-11-4-5-23(21,22)9-11)19-13-3-1-2-12(6-13)14-8-16-10-18-14/h1-3,6,8,10-11H,4-5,7,9H2,(H,16,18)(H2,17,19,20)
InChIKeyNMWDSVUQXJHSMJ-UHFFFAOYSA-N
XLogP1.63
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1,1-dioxothiolan-3-yl)methyl]-3-[3-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]phenyl]urea
CID 102566899
1-[3-(1H-imidazol-5-yl)phenyl]-3-(oxolan-2-ylmethyl)urea
CID 118764097
1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-(1H-pyrazol-4-yl)urea
CID 95129992
1-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-quinolin-3-ylurea
CID 95126841
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-dioxothian-4-yl)methyl]-3-(3-pyrrol-1-ylphenyl)urea
CID 91646321
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-(6-pyrazol-1-yl-3-pyridinyl)urea
CID 94179429
1-[(1,1-dioxothiolan-3-yl)methyl]-3-(6-methoxy-3-pyridinyl)urea
CID 47220631
N-[3-(1H-imidazol-5-yl)phenyl]-3,3-dimethylbutanamide
CID 110668596

Frequently Asked Questions

What is the IUPAC name of 1-[(1,1-dioxothiolan-3-yl)methyl]-3-[3-(1H-imidazol-5-yl)phenyl]urea?
The IUPAC name of 1-[(1,1-dioxothiolan-3-yl)methyl]-3-[3-(1H-imidazol-5-yl)phenyl]urea (CID 74240313) is 1-[(1,1-dioxothiolan-3-yl)methyl]-3-[3-(1H-imidazol-5-yl)phenyl]urea.
What is the SMILES notation for 1-[(1,1-dioxothiolan-3-yl)methyl]-3-[3-(1H-imidazol-5-yl)phenyl]urea?
The canonical SMILES for 1-[(1,1-dioxothiolan-3-yl)methyl]-3-[3-(1H-imidazol-5-yl)phenyl]urea is O=C(NCC1CCS(=O)(=O)C1)Nc1cccc(-c2cnc[nH]2)c1.
What is the InChIKey of 1-[(1,1-dioxothiolan-3-yl)methyl]-3-[3-(1H-imidazol-5-yl)phenyl]urea?
The InChIKey is NMWDSVUQXJHSMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O3S/c20-15(17-7-11-4-5-23(21,22)9-11)19-13-3-1-2-12(6-13)14-8-16-10-18-14/h1-3,6,8,10-11H,4-5,7,9H2,(H,16,18)(H2,17,19,20).
What are the key properties of 1-[(1,1-dioxothiolan-3-yl)methyl]-3-[3-(1H-imidazol-5-yl)phenyl]urea?
1-[(1,1-dioxothiolan-3-yl)methyl]-3-[3-(1H-imidazol-5-yl)phenyl]urea has a molecular weight of 334.40 g/mol, XLogP of 1.63, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,1-dioxothiolan-3-yl)methyl]-3-[3-(1H-imidazol-5-yl)phenyl]urea is sourced from PubChem (CID 74240313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).