1-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methoxyphenyl]-3-(3-methylbutyl)urea

C16H25N3O4S — CID 110303656

IUPAC1-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methoxyphenyl]-3-(3-methylbutyl)urea
SMILESCOc1cc(NC(=O)NCCC(C)C)ccc1N1CCCS1(=O)=O
InChIInChI=1S/C16H25N3O4S/c1-12(2)7-8-17-16(20)18-13-5-6-14(15(11-13)23-3)19-9-4-10-24(19,21)22/h5-6,11-12H,4,7-10H2,1-3H3,(H2,17,18,20)
InChIKeyFBPLGORUUIYYCG-UHFFFAOYSA-N
MW355.46 g/mol
LogP2.40
Rot. Bonds6

About 1-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methoxyphenyl]-3-(3-methylbutyl)urea

1-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methoxyphenyl]-3-(3-methylbutyl)urea (PubChem CID 110303656) has the molecular formula C16H25N3O4S and a molecular weight of 355.46 g/mol. Its IUPAC name is 1-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methoxyphenyl]-3-(3-methylbutyl)urea.

Molecular Properties

Compound Name1-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methoxyphenyl]-3-(3-methylbutyl)urea
PubChem CID110303656
Molecular FormulaC16H25N3O4S
Molecular Weight355.46 g/mol
Exact Mass355.16
IUPAC Name1-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methoxyphenyl]-3-(3-methylbutyl)urea
SMILESCOc1cc(NC(=O)NCCC(C)C)ccc1N1CCCS1(=O)=O
InChIInChI=1S/C16H25N3O4S/c1-12(2)7-8-17-16(20)18-13-5-6-14(15(11-13)23-3)19-9-4-10-24(19,21)22/h5-6,11-12H,4,7-10H2,1-3H3,(H2,17,18,20)
InChIKeyFBPLGORUUIYYCG-UHFFFAOYSA-N
XLogP2.40
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N'-[4-(1,1-dioxothiazinan-2-yl)-3-methoxyphenyl]-N-(2-hydroxypropyl)oxamide
CID 75269759
1-cyclohexyl-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methoxyphenyl]urea
CID 112505703
1-(3-chlorophenyl)-3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methoxyphenyl]urea
CID 112505706
1-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methoxyphenyl]-3-(oxan-4-yl)urea
CID 110623074
2-methoxy-4-(3-methylbutylcarbamoylamino)benzoic acid
CID 107209358
2-cyclopropyl-N-[4-(1,1-dioxothiazinan-2-yl)-3-methoxyphenyl]propanamide
CID 110622906
trans-(1S,3S)-3-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methoxyphenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95391091
N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methoxyphenyl]-3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxamide
CID 110623063
1-(3-chloro-4-methoxyphenyl)-3-(3-methylbutyl)urea
CID 47195717
N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methoxyphenyl]-3-thiophen-2-ylpropanamide
CID 110303648
1-(3-methylbutyl)-3-(3,4,5-trimethoxyphenyl)urea
CID 51712129
1-(3-chlorophenyl)-3-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methoxyphenyl]urea
CID 112505914

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methoxyphenyl]-3-(3-methylbutyl)urea?
The IUPAC name of 1-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methoxyphenyl]-3-(3-methylbutyl)urea (CID 110303656) is 1-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methoxyphenyl]-3-(3-methylbutyl)urea.
What is the SMILES notation for 1-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methoxyphenyl]-3-(3-methylbutyl)urea?
The canonical SMILES for 1-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methoxyphenyl]-3-(3-methylbutyl)urea is COc1cc(NC(=O)NCCC(C)C)ccc1N1CCCS1(=O)=O.
What is the InChIKey of 1-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methoxyphenyl]-3-(3-methylbutyl)urea?
The InChIKey is FBPLGORUUIYYCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O4S/c1-12(2)7-8-17-16(20)18-13-5-6-14(15(11-13)23-3)19-9-4-10-24(19,21)22/h5-6,11-12H,4,7-10H2,1-3H3,(H2,17,18,20).
What are the key properties of 1-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methoxyphenyl]-3-(3-methylbutyl)urea?
1-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methoxyphenyl]-3-(3-methylbutyl)urea has a molecular weight of 355.46 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methoxyphenyl]-3-(3-methylbutyl)urea is sourced from PubChem (CID 110303656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).