1-methyl-3-[2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethyl]thiourea

C7H13N5S2 — CID 12788970

IUPAC1-methyl-3-[2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethyl]thiourea
SMILESCNC(=S)NCCSCc1ncn[nH]1
InChIInChI=1S/C7H13N5S2/c1-8-7(13)9-2-3-14-4-6-10-5-11-12-6/h5H,2-4H2,1H3,(H2,8,9,13)(H,10,11,12)
InChIKeyBWZBPANIAUMHKV-UHFFFAOYSA-N
MW231.35 g/mol
LogP0.13
Rot. Bonds5

About 1-methyl-3-[2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethyl]thiourea

1-methyl-3-[2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethyl]thiourea (PubChem CID 12788970) has the molecular formula C7H13N5S2 and a molecular weight of 231.35 g/mol. Its IUPAC name is 1-methyl-3-[2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethyl]thiourea.

Molecular Properties

Compound Name1-methyl-3-[2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethyl]thiourea
PubChem CID12788970
Molecular FormulaC7H13N5S2
Molecular Weight231.35 g/mol
Exact Mass231.06
IUPAC Name1-methyl-3-[2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethyl]thiourea
SMILESCNC(=S)NCCSCc1ncn[nH]1
InChIInChI=1S/C7H13N5S2/c1-8-7(13)9-2-3-14-4-6-10-5-11-12-6/h5H,2-4H2,1H3,(H2,8,9,13)(H,10,11,12)
InChIKeyBWZBPANIAUMHKV-UHFFFAOYSA-N
XLogP0.13
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.35
LogP ≤ 50.13
H-Bond Donors ≤ 53
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-[2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethyl]thiourea?
The IUPAC name of 1-methyl-3-[2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethyl]thiourea (CID 12788970) is 1-methyl-3-[2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethyl]thiourea.
What is the SMILES notation for 1-methyl-3-[2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethyl]thiourea?
The canonical SMILES for 1-methyl-3-[2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethyl]thiourea is CNC(=S)NCCSCc1ncn[nH]1.
What is the InChIKey of 1-methyl-3-[2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethyl]thiourea?
The InChIKey is BWZBPANIAUMHKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N5S2/c1-8-7(13)9-2-3-14-4-6-10-5-11-12-6/h5H,2-4H2,1H3,(H2,8,9,13)(H,10,11,12).
What are the key properties of 1-methyl-3-[2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethyl]thiourea?
1-methyl-3-[2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethyl]thiourea has a molecular weight of 231.35 g/mol, XLogP of 0.13, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethyl]thiourea is sourced from PubChem (CID 12788970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).