1-[(1,1-dioxothian-4-yl)methyl]-3-(3-pyrrol-1-ylphenyl)urea

C17H21N3O3S — CID 91646321

IUPAC1-[(1,1-dioxothian-4-yl)methyl]-3-(3-pyrrol-1-ylphenyl)urea
SMILESO=C(NCC1CCS(=O)(=O)CC1)Nc1cccc(-n2cccc2)c1
InChIInChI=1S/C17H21N3O3S/c21-17(18-13-14-6-10-24(22,23)11-7-14)19-15-4-3-5-16(12-15)20-8-1-2-9-20/h1-5,8-9,12,14H,6-7,10-11,13H2,(H2,18,19,21)
InChIKeyFINSUUGZJOAZHB-UHFFFAOYSA-N
MW347.44 g/mol
LogP2.42
Rot. Bonds4

About 1-[(1,1-dioxothian-4-yl)methyl]-3-(3-pyrrol-1-ylphenyl)urea

1-[(1,1-dioxothian-4-yl)methyl]-3-(3-pyrrol-1-ylphenyl)urea (PubChem CID 91646321) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is 1-[(1,1-dioxothian-4-yl)methyl]-3-(3-pyrrol-1-ylphenyl)urea.

Molecular Properties

Compound Name1-[(1,1-dioxothian-4-yl)methyl]-3-(3-pyrrol-1-ylphenyl)urea
PubChem CID91646321
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name1-[(1,1-dioxothian-4-yl)methyl]-3-(3-pyrrol-1-ylphenyl)urea
SMILESO=C(NCC1CCS(=O)(=O)CC1)Nc1cccc(-n2cccc2)c1
InChIInChI=1S/C17H21N3O3S/c21-17(18-13-14-6-10-24(22,23)11-7-14)19-15-4-3-5-16(12-15)20-8-1-2-9-20/h1-5,8-9,12,14H,6-7,10-11,13H2,(H2,18,19,21)
InChIKeyFINSUUGZJOAZHB-UHFFFAOYSA-N
XLogP2.42
TPSA80.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.42
H-Bond Donors ≤ 52
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-(2-phenylethyl)-3-(3-pyrrol-1-ylphenyl)urea
CID 56505271
1-[(1,1-dioxothiolan-3-yl)methyl]-3-[3-(1H-imidazol-5-yl)phenyl]urea
CID 74240313
1-(3-chlorophenyl)-3-(cyclopentylmethyl)urea
CID 38887276
N-(cyclohexylmethyl)-3-pyrrol-1-ylaniline
CID 43733000
1-(3-cyanophenyl)-3-(cyclopropylmethyl)urea
CID 47195799
N-[(1-methylpiperidin-4-yl)methyl]-3-pyrrol-1-ylaniline
CID 62656928
1-[2-(3-methylpiperidin-1-yl)propyl]-3-(3-pyrrol-1-ylphenyl)urea
CID 56584237
3-amino-N-(3-pyrrol-1-ylphenyl)cyclopentane-1-carboxamide
CID 66010193
1-[4-(aminomethyl)phenyl]-3-[(1,1-dioxothiolan-3-yl)methyl]urea
CID 62132159
N-(3-bromophenyl)-2-(1,1-dioxothian-4-yl)acetamide
CID 110862888
1-(3,5-dimethylphenyl)-3-[(1,1-dioxothiolan-3-yl)methyl]urea
CID 47194881

Frequently Asked Questions

What is the IUPAC name of 1-[(1,1-dioxothian-4-yl)methyl]-3-(3-pyrrol-1-ylphenyl)urea?
The IUPAC name of 1-[(1,1-dioxothian-4-yl)methyl]-3-(3-pyrrol-1-ylphenyl)urea (CID 91646321) is 1-[(1,1-dioxothian-4-yl)methyl]-3-(3-pyrrol-1-ylphenyl)urea.
What is the SMILES notation for 1-[(1,1-dioxothian-4-yl)methyl]-3-(3-pyrrol-1-ylphenyl)urea?
The canonical SMILES for 1-[(1,1-dioxothian-4-yl)methyl]-3-(3-pyrrol-1-ylphenyl)urea is O=C(NCC1CCS(=O)(=O)CC1)Nc1cccc(-n2cccc2)c1.
What is the InChIKey of 1-[(1,1-dioxothian-4-yl)methyl]-3-(3-pyrrol-1-ylphenyl)urea?
The InChIKey is FINSUUGZJOAZHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c21-17(18-13-14-6-10-24(22,23)11-7-14)19-15-4-3-5-16(12-15)20-8-1-2-9-20/h1-5,8-9,12,14H,6-7,10-11,13H2,(H2,18,19,21).
What are the key properties of 1-[(1,1-dioxothian-4-yl)methyl]-3-(3-pyrrol-1-ylphenyl)urea?
1-[(1,1-dioxothian-4-yl)methyl]-3-(3-pyrrol-1-ylphenyl)urea has a molecular weight of 347.44 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,1-dioxothian-4-yl)methyl]-3-(3-pyrrol-1-ylphenyl)urea is sourced from PubChem (CID 91646321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).