1,3-bis(sulfanylmethyl)urea

C3H8N2OS2 — CID 57129376

IUPAC1,3-bis(sulfanylmethyl)urea
SMILESO=C(NCS)NCS
InChIInChI=1S/C3H8N2OS2/c6-3(4-1-7)5-2-8/h7-8H,1-2H2,(H2,4,5,6)
InChIKeyNHFIHVMBSZDCMS-UHFFFAOYSA-N
MW152.24 g/mol
LogP0.06
Rot. Bonds2

About 1,3-bis(sulfanylmethyl)urea

1,3-bis(sulfanylmethyl)urea (PubChem CID 57129376) has the molecular formula C3H8N2OS2 and a molecular weight of 152.24 g/mol. Its IUPAC name is 1,3-bis(sulfanylmethyl)urea.

Molecular Properties

Compound Name1,3-bis(sulfanylmethyl)urea
PubChem CID57129376
Molecular FormulaC3H8N2OS2
Molecular Weight152.24 g/mol
Exact Mass152.01
IUPAC Name1,3-bis(sulfanylmethyl)urea
SMILESO=C(NCS)NCS
InChIInChI=1S/C3H8N2OS2/c6-3(4-1-7)5-2-8/h7-8H,1-2H2,(H2,4,5,6)
InChIKeyNHFIHVMBSZDCMS-UHFFFAOYSA-N
XLogP0.06
TPSA41.13 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.24
LogP ≤ 50.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(sulfanylmethyl)urea?
The IUPAC name of 1,3-bis(sulfanylmethyl)urea (CID 57129376) is 1,3-bis(sulfanylmethyl)urea.
What is the SMILES notation for 1,3-bis(sulfanylmethyl)urea?
The canonical SMILES for 1,3-bis(sulfanylmethyl)urea is O=C(NCS)NCS.
What is the InChIKey of 1,3-bis(sulfanylmethyl)urea?
The InChIKey is NHFIHVMBSZDCMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8N2OS2/c6-3(4-1-7)5-2-8/h7-8H,1-2H2,(H2,4,5,6).
What are the key properties of 1,3-bis(sulfanylmethyl)urea?
1,3-bis(sulfanylmethyl)urea has a molecular weight of 152.24 g/mol, XLogP of 0.06, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(sulfanylmethyl)urea is sourced from PubChem (CID 57129376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).