1-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-3-pyrimidin-2-ylurea

C11H14N6OS2 — CID 7423830

IUPAC1-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-3-pyrimidin-2-ylurea
SMILESCc1nnc(SCCCNC(=O)Nc2ncccn2)s1
InChIInChI=1S/C11H14N6OS2/c1-8-16-17-11(20-8)19-7-3-6-14-10(18)15-9-12-4-2-5-13-9/h2,4-5H,3,6-7H2,1H3,(H2,12,13,14,15,18)
InChIKeySGCYTEFEOQJDFF-UHFFFAOYSA-N
MW310.41 g/mol
LogP1.94
Rot. Bonds6

About 1-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-3-pyrimidin-2-ylurea

1-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-3-pyrimidin-2-ylurea (PubChem CID 7423830) has the molecular formula C11H14N6OS2 and a molecular weight of 310.41 g/mol. Its IUPAC name is 1-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-3-pyrimidin-2-ylurea.

Molecular Properties

Compound Name1-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-3-pyrimidin-2-ylurea
PubChem CID7423830
Molecular FormulaC11H14N6OS2
Molecular Weight310.41 g/mol
Exact Mass310.07
IUPAC Name1-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-3-pyrimidin-2-ylurea
SMILESCc1nnc(SCCCNC(=O)Nc2ncccn2)s1
InChIInChI=1S/C11H14N6OS2/c1-8-16-17-11(20-8)19-7-3-6-14-10(18)15-9-12-4-2-5-13-9/h2,4-5H,3,6-7H2,1H3,(H2,12,13,14,15,18)
InChIKeySGCYTEFEOQJDFF-UHFFFAOYSA-N
XLogP1.94
TPSA92.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.41
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-3-pyrimidin-2-ylurea?
The IUPAC name of 1-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-3-pyrimidin-2-ylurea (CID 7423830) is 1-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-3-pyrimidin-2-ylurea.
What is the SMILES notation for 1-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-3-pyrimidin-2-ylurea?
The canonical SMILES for 1-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-3-pyrimidin-2-ylurea is Cc1nnc(SCCCNC(=O)Nc2ncccn2)s1.
What is the InChIKey of 1-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-3-pyrimidin-2-ylurea?
The InChIKey is SGCYTEFEOQJDFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N6OS2/c1-8-16-17-11(20-8)19-7-3-6-14-10(18)15-9-12-4-2-5-13-9/h2,4-5H,3,6-7H2,1H3,(H2,12,13,14,15,18).
What are the key properties of 1-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-3-pyrimidin-2-ylurea?
1-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-3-pyrimidin-2-ylurea has a molecular weight of 310.41 g/mol, XLogP of 1.94, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-3-pyrimidin-2-ylurea is sourced from PubChem (CID 7423830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).