1-methyl-3-[3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]propyl]thiourea

C9H15N3OS2 — CID 12923388

IUPAC1-methyl-3-[3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]propyl]thiourea
SMILESCNC(=S)NCCCSc1nc(C)co1
InChIInChI=1S/C9H15N3OS2/c1-7-6-13-9(12-7)15-5-3-4-11-8(14)10-2/h6H,3-5H2,1-2H3,(H2,10,11,14)
InChIKeyBJDBVTVLVRSAOH-UHFFFAOYSA-N
MW245.37 g/mol
LogP1.56
Rot. Bonds5

About 1-methyl-3-[3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]propyl]thiourea

1-methyl-3-[3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]propyl]thiourea (PubChem CID 12923388) has the molecular formula C9H15N3OS2 and a molecular weight of 245.37 g/mol. Its IUPAC name is 1-methyl-3-[3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]propyl]thiourea.

Molecular Properties

Compound Name1-methyl-3-[3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]propyl]thiourea
PubChem CID12923388
Molecular FormulaC9H15N3OS2
Molecular Weight245.37 g/mol
Exact Mass245.07
IUPAC Name1-methyl-3-[3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]propyl]thiourea
SMILESCNC(=S)NCCCSc1nc(C)co1
InChIInChI=1S/C9H15N3OS2/c1-7-6-13-9(12-7)15-5-3-4-11-8(14)10-2/h6H,3-5H2,1-2H3,(H2,10,11,14)
InChIKeyBJDBVTVLVRSAOH-UHFFFAOYSA-N
XLogP1.56
TPSA50.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]propyl]thiourea?
The IUPAC name of 1-methyl-3-[3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]propyl]thiourea (CID 12923388) is 1-methyl-3-[3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]propyl]thiourea.
What is the SMILES notation for 1-methyl-3-[3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]propyl]thiourea?
The canonical SMILES for 1-methyl-3-[3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]propyl]thiourea is CNC(=S)NCCCSc1nc(C)co1.
What is the InChIKey of 1-methyl-3-[3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]propyl]thiourea?
The InChIKey is BJDBVTVLVRSAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3OS2/c1-7-6-13-9(12-7)15-5-3-4-11-8(14)10-2/h6H,3-5H2,1-2H3,(H2,10,11,14).
What are the key properties of 1-methyl-3-[3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]propyl]thiourea?
1-methyl-3-[3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]propyl]thiourea has a molecular weight of 245.37 g/mol, XLogP of 1.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]propyl]thiourea is sourced from PubChem (CID 12923388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).