1-(azepan-3-yl)-3-[(1,1-dioxothian-3-yl)methyl]urea

C13H25N3O3S — CID 117235156

IUPAC1-(azepan-3-yl)-3-[(1,1-dioxothian-3-yl)methyl]urea
SMILESO=C(NCC1CCCS(=O)(=O)C1)NC1CCCCNC1
InChIInChI=1S/C13H25N3O3S/c17-13(16-12-5-1-2-6-14-9-12)15-8-11-4-3-7-20(18,19)10-11/h11-12,14H,1-10H2,(H2,15,16,17)
InChIKeyVBKVRZMIYHJRRZ-UHFFFAOYSA-N
MW303.43 g/mol
LogP0.25
Rot. Bonds3

About 1-(azepan-3-yl)-3-[(1,1-dioxothian-3-yl)methyl]urea

1-(azepan-3-yl)-3-[(1,1-dioxothian-3-yl)methyl]urea (PubChem CID 117235156) has the molecular formula C13H25N3O3S and a molecular weight of 303.43 g/mol. Its IUPAC name is 1-(azepan-3-yl)-3-[(1,1-dioxothian-3-yl)methyl]urea.

Molecular Properties

Compound Name1-(azepan-3-yl)-3-[(1,1-dioxothian-3-yl)methyl]urea
PubChem CID117235156
Molecular FormulaC13H25N3O3S
Molecular Weight303.43 g/mol
Exact Mass303.16
IUPAC Name1-(azepan-3-yl)-3-[(1,1-dioxothian-3-yl)methyl]urea
SMILESO=C(NCC1CCCS(=O)(=O)C1)NC1CCCCNC1
InChIInChI=1S/C13H25N3O3S/c17-13(16-12-5-1-2-6-14-9-12)15-8-11-4-3-7-20(18,19)10-11/h11-12,14H,1-10H2,(H2,15,16,17)
InChIKeyVBKVRZMIYHJRRZ-UHFFFAOYSA-N
XLogP0.25
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 50.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(azetidin-3-yl)-3-[(1,1-dioxothian-3-yl)methyl]urea
CID 117235143
1-[(1,1-dioxothian-2-yl)methyl]-3-piperidin-3-ylurea
CID 117235073
1-(1,1-dioxothian-3-yl)-3-(pyrrolidin-2-ylmethyl)urea
CID 117234755
1-(azepan-3-yl)-3-(oxan-2-ylmethyl)urea
CID 117235074
1-[(1,1-dioxothian-3-yl)methyl]-3-(2-hydroxyethyl)urea
CID 117235123
1-(1-methylpiperidin-3-yl)-3-(pyrrolidin-3-ylmethyl)urea
CID 117234767
1-cyclododecyl-3-(cyclohexylmethyl)urea
CID 108902864
1-(azetidin-3-ylmethyl)-3-(1-methylpiperidin-3-yl)urea
CID 117234763
1-cyclohexyl-3-[2-(1,1-dioxothiolan-3-yl)ethyl]urea
CID 110748171
1-(1-acetylpiperidin-4-yl)-3-[[(3R)-1,1-dioxothiolan-3-yl]methyl]urea
CID 95159121
N-[(1,1-dioxothiolan-3-yl)methyl]-3-piperidin-3-ylbutanamide
CID 81044187
1-(1-methylpiperidin-4-yl)-3-(pyrrolidin-3-ylmethyl)urea
CID 117234533

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-3-yl)-3-[(1,1-dioxothian-3-yl)methyl]urea?
The IUPAC name of 1-(azepan-3-yl)-3-[(1,1-dioxothian-3-yl)methyl]urea (CID 117235156) is 1-(azepan-3-yl)-3-[(1,1-dioxothian-3-yl)methyl]urea.
What is the SMILES notation for 1-(azepan-3-yl)-3-[(1,1-dioxothian-3-yl)methyl]urea?
The canonical SMILES for 1-(azepan-3-yl)-3-[(1,1-dioxothian-3-yl)methyl]urea is O=C(NCC1CCCS(=O)(=O)C1)NC1CCCCNC1.
What is the InChIKey of 1-(azepan-3-yl)-3-[(1,1-dioxothian-3-yl)methyl]urea?
The InChIKey is VBKVRZMIYHJRRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O3S/c17-13(16-12-5-1-2-6-14-9-12)15-8-11-4-3-7-20(18,19)10-11/h11-12,14H,1-10H2,(H2,15,16,17).
What are the key properties of 1-(azepan-3-yl)-3-[(1,1-dioxothian-3-yl)methyl]urea?
1-(azepan-3-yl)-3-[(1,1-dioxothian-3-yl)methyl]urea has a molecular weight of 303.43 g/mol, XLogP of 0.25, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-3-yl)-3-[(1,1-dioxothian-3-yl)methyl]urea is sourced from PubChem (CID 117235156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).