1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-[3-methoxy-5-(5-methyltetrazol-1-yl)phenyl]urea

C15H20N6O4S — CID 97284308

IUPAC1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-[3-methoxy-5-(5-methyltetrazol-1-yl)phenyl]urea
SMILESCOc1cc(NC(=O)NC[C@@H]2CCS(=O)(=O)C2)cc(-n2nnnc2C)c1
InChIInChI=1S/C15H20N6O4S/c1-10-18-19-20-21(10)13-5-12(6-14(7-13)25-2)17-15(22)16-8-11-3-4-26(23,24)9-11/h5-7,11H,3-4,8-9H2,1-2H3,(H2,16,17,22)/t11-/m0/s1
InChIKeyRNDKIECGFDSPKR-NSHDSACASA-N
MW380.43 g/mol
LogP0.54
Rot. Bonds5

About 1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-[3-methoxy-5-(5-methyltetrazol-1-yl)phenyl]urea

1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-[3-methoxy-5-(5-methyltetrazol-1-yl)phenyl]urea (PubChem CID 97284308) has the molecular formula C15H20N6O4S and a molecular weight of 380.43 g/mol. Its IUPAC name is 1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-[3-methoxy-5-(5-methyltetrazol-1-yl)phenyl]urea.

Molecular Properties

Compound Name1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-[3-methoxy-5-(5-methyltetrazol-1-yl)phenyl]urea
PubChem CID97284308
Molecular FormulaC15H20N6O4S
Molecular Weight380.43 g/mol
Exact Mass380.13
IUPAC Name1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-[3-methoxy-5-(5-methyltetrazol-1-yl)phenyl]urea
SMILESCOc1cc(NC(=O)NC[C@@H]2CCS(=O)(=O)C2)cc(-n2nnnc2C)c1
InChIInChI=1S/C15H20N6O4S/c1-10-18-19-20-21(10)13-5-12(6-14(7-13)25-2)17-15(22)16-8-11-3-4-26(23,24)9-11/h5-7,11H,3-4,8-9H2,1-2H3,(H2,16,17,22)/t11-/m0/s1
InChIKeyRNDKIECGFDSPKR-NSHDSACASA-N
XLogP0.54
TPSA128.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-[3-methoxy-5-(5-methyltetrazol-1-yl)phenyl]urea with MolForge

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Related Compounds

1-(3,5-dimethylphenyl)-3-[(1,1-dioxothiolan-3-yl)methyl]urea
CID 47194881
1-[(1,1-dioxothiolan-3-yl)methyl]-3-(6-methoxy-3-pyridinyl)urea
CID 47220631
1-[3-methoxy-5-(tetrazol-1-yl)phenyl]-3-(piperidin-4-ylmethyl)urea
CID 74247300
1-[(1,1-dioxothiolan-3-yl)methyl]-3-[3-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]phenyl]urea
CID 102566899
5-[[(3S)-1,1-dioxothiolan-3-yl]methylcarbamoylamino]-2-methoxy-N-methylbenzamide
CID 97436715
1-(4-aminophenyl)-3-[(1,1-dioxothiolan-3-yl)methyl]urea
CID 43827844
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-(5-chloro-2-methoxyphenyl)-3-[(1,1-dioxothiolan-3-yl)methyl]urea
CID 47031961
1-[4-(1-aminoethyl)phenyl]-3-[(1,1-dioxothiolan-3-yl)methyl]urea
CID 62131297
1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-(5-methyl-1,2-oxazol-3-yl)urea
CID 94020812
1-[4-(aminomethyl)phenyl]-3-[(1,1-dioxothiolan-3-yl)methyl]urea
CID 62132159

Frequently Asked Questions

What is the IUPAC name of 1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-[3-methoxy-5-(5-methyltetrazol-1-yl)phenyl]urea?
The IUPAC name of 1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-[3-methoxy-5-(5-methyltetrazol-1-yl)phenyl]urea (CID 97284308) is 1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-[3-methoxy-5-(5-methyltetrazol-1-yl)phenyl]urea.
What is the SMILES notation for 1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-[3-methoxy-5-(5-methyltetrazol-1-yl)phenyl]urea?
The canonical SMILES for 1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-[3-methoxy-5-(5-methyltetrazol-1-yl)phenyl]urea is COc1cc(NC(=O)NC[C@@H]2CCS(=O)(=O)C2)cc(-n2nnnc2C)c1.
What is the InChIKey of 1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-[3-methoxy-5-(5-methyltetrazol-1-yl)phenyl]urea?
The InChIKey is RNDKIECGFDSPKR-NSHDSACASA-N. The full InChI is InChI=1S/C15H20N6O4S/c1-10-18-19-20-21(10)13-5-12(6-14(7-13)25-2)17-15(22)16-8-11-3-4-26(23,24)9-11/h5-7,11H,3-4,8-9H2,1-2H3,(H2,16,17,22)/t11-/m0/s1.
What are the key properties of 1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-[3-methoxy-5-(5-methyltetrazol-1-yl)phenyl]urea?
1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-[3-methoxy-5-(5-methyltetrazol-1-yl)phenyl]urea has a molecular weight of 380.43 g/mol, XLogP of 0.54, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-[3-methoxy-5-(5-methyltetrazol-1-yl)phenyl]urea is sourced from PubChem (CID 97284308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).