1-[3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-3-methylthiourea

C7H13N5S3 — CID 12788972

IUPAC1-[3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-3-methylthiourea
SMILESCNC(=S)NCCCSc1nnc(N)s1
InChIInChI=1S/C7H13N5S3/c1-9-6(13)10-3-2-4-14-7-12-11-5(8)15-7/h2-4H2,1H3,(H2,8,11)(H2,9,10,13)
InChIKeyHIVPMEYJDYDBDL-UHFFFAOYSA-N
MW263.42 g/mol
LogP0.70
Rot. Bonds5

About 1-[3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-3-methylthiourea

1-[3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-3-methylthiourea (PubChem CID 12788972) has the molecular formula C7H13N5S3 and a molecular weight of 263.42 g/mol. Its IUPAC name is 1-[3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-3-methylthiourea.

Molecular Properties

Compound Name1-[3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-3-methylthiourea
PubChem CID12788972
Molecular FormulaC7H13N5S3
Molecular Weight263.42 g/mol
Exact Mass263.03
IUPAC Name1-[3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-3-methylthiourea
SMILESCNC(=S)NCCCSc1nnc(N)s1
InChIInChI=1S/C7H13N5S3/c1-9-6(13)10-3-2-4-14-7-12-11-5(8)15-7/h2-4H2,1H3,(H2,8,11)(H2,9,10,13)
InChIKeyHIVPMEYJDYDBDL-UHFFFAOYSA-N
XLogP0.70
TPSA75.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.42
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-3-methylthiourea?
The IUPAC name of 1-[3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-3-methylthiourea (CID 12788972) is 1-[3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-3-methylthiourea.
What is the SMILES notation for 1-[3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-3-methylthiourea?
The canonical SMILES for 1-[3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-3-methylthiourea is CNC(=S)NCCCSc1nnc(N)s1.
What is the InChIKey of 1-[3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-3-methylthiourea?
The InChIKey is HIVPMEYJDYDBDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N5S3/c1-9-6(13)10-3-2-4-14-7-12-11-5(8)15-7/h2-4H2,1H3,(H2,8,11)(H2,9,10,13).
What are the key properties of 1-[3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-3-methylthiourea?
1-[3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-3-methylthiourea has a molecular weight of 263.42 g/mol, XLogP of 0.70, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propyl]-3-methylthiourea is sourced from PubChem (CID 12788972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).