[4-(carbamoylamino)-1,1-dioxothiolan-3-yl]urea

C6H12N4O4S — CID 4133308

IUPAC[4-(carbamoylamino)-1,1-dioxothiolan-3-yl]urea
SMILESNC(=O)NC1CS(=O)(=O)CC1NC(N)=O
InChIInChI=1S/C6H12N4O4S/c7-5(11)9-3-1-15(13,14)2-4(3)10-6(8)12/h3-4H,1-2H2,(H3,7,9,11)(H3,8,10,12)
InChIKeyOWTPPOWQVKMDBY-UHFFFAOYSA-N
MW236.25 g/mol
LogP-2.51
Rot. Bonds2

About [4-(carbamoylamino)-1,1-dioxothiolan-3-yl]urea

[4-(carbamoylamino)-1,1-dioxothiolan-3-yl]urea (PubChem CID 4133308) has the molecular formula C6H12N4O4S and a molecular weight of 236.25 g/mol. Its IUPAC name is [4-(carbamoylamino)-1,1-dioxothiolan-3-yl]urea.

Molecular Properties

Compound Name[4-(carbamoylamino)-1,1-dioxothiolan-3-yl]urea
PubChem CID4133308
Molecular FormulaC6H12N4O4S
Molecular Weight236.25 g/mol
Exact Mass236.06
IUPAC Name[4-(carbamoylamino)-1,1-dioxothiolan-3-yl]urea
SMILESNC(=O)NC1CS(=O)(=O)CC1NC(N)=O
InChIInChI=1S/C6H12N4O4S/c7-5(11)9-3-1-15(13,14)2-4(3)10-6(8)12/h3-4H,1-2H2,(H3,7,9,11)(H3,8,10,12)
InChIKeyOWTPPOWQVKMDBY-UHFFFAOYSA-N
XLogP-2.51
TPSA144.38 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.25
LogP ≤ 5-2.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(carbamoylamino)-1,1-dioxothiolan-3-yl]urea?
The IUPAC name of [4-(carbamoylamino)-1,1-dioxothiolan-3-yl]urea (CID 4133308) is [4-(carbamoylamino)-1,1-dioxothiolan-3-yl]urea.
What is the SMILES notation for [4-(carbamoylamino)-1,1-dioxothiolan-3-yl]urea?
The canonical SMILES for [4-(carbamoylamino)-1,1-dioxothiolan-3-yl]urea is NC(=O)NC1CS(=O)(=O)CC1NC(N)=O.
What is the InChIKey of [4-(carbamoylamino)-1,1-dioxothiolan-3-yl]urea?
The InChIKey is OWTPPOWQVKMDBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N4O4S/c7-5(11)9-3-1-15(13,14)2-4(3)10-6(8)12/h3-4H,1-2H2,(H3,7,9,11)(H3,8,10,12).
What are the key properties of [4-(carbamoylamino)-1,1-dioxothiolan-3-yl]urea?
[4-(carbamoylamino)-1,1-dioxothiolan-3-yl]urea has a molecular weight of 236.25 g/mol, XLogP of -2.51, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(carbamoylamino)-1,1-dioxothiolan-3-yl]urea is sourced from PubChem (CID 4133308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).