1-methyl-3-[2-(thiadiazol-4-ylmethylamino)ethyl]thiourea

C7H13N5S2 — CID 20557888

IUPAC1-methyl-3-[2-(thiadiazol-4-ylmethylamino)ethyl]thiourea
SMILESCNC(=S)NCCNCc1csnn1
InChIInChI=1S/C7H13N5S2/c1-8-7(13)10-3-2-9-4-6-5-14-12-11-6/h5,9H,2-4H2,1H3,(H2,8,10,13)
InChIKeyANRFHFVETWGDBQ-UHFFFAOYSA-N
MW231.35 g/mol
LogP-0.28
Rot. Bonds5

About 1-methyl-3-[2-(thiadiazol-4-ylmethylamino)ethyl]thiourea

1-methyl-3-[2-(thiadiazol-4-ylmethylamino)ethyl]thiourea (PubChem CID 20557888) has the molecular formula C7H13N5S2 and a molecular weight of 231.35 g/mol. Its IUPAC name is 1-methyl-3-[2-(thiadiazol-4-ylmethylamino)ethyl]thiourea.

Molecular Properties

Compound Name1-methyl-3-[2-(thiadiazol-4-ylmethylamino)ethyl]thiourea
PubChem CID20557888
Molecular FormulaC7H13N5S2
Molecular Weight231.35 g/mol
Exact Mass231.06
IUPAC Name1-methyl-3-[2-(thiadiazol-4-ylmethylamino)ethyl]thiourea
SMILESCNC(=S)NCCNCc1csnn1
InChIInChI=1S/C7H13N5S2/c1-8-7(13)10-3-2-9-4-6-5-14-12-11-6/h5,9H,2-4H2,1H3,(H2,8,10,13)
InChIKeyANRFHFVETWGDBQ-UHFFFAOYSA-N
XLogP-0.28
TPSA61.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.35
LogP ≤ 5-0.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(thiadiazol-4-ylmethylamino)ethyl]thiourea?
The IUPAC name of 1-methyl-3-[2-(thiadiazol-4-ylmethylamino)ethyl]thiourea (CID 20557888) is 1-methyl-3-[2-(thiadiazol-4-ylmethylamino)ethyl]thiourea.
What is the SMILES notation for 1-methyl-3-[2-(thiadiazol-4-ylmethylamino)ethyl]thiourea?
The canonical SMILES for 1-methyl-3-[2-(thiadiazol-4-ylmethylamino)ethyl]thiourea is CNC(=S)NCCNCc1csnn1.
What is the InChIKey of 1-methyl-3-[2-(thiadiazol-4-ylmethylamino)ethyl]thiourea?
The InChIKey is ANRFHFVETWGDBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N5S2/c1-8-7(13)10-3-2-9-4-6-5-14-12-11-6/h5,9H,2-4H2,1H3,(H2,8,10,13).
What are the key properties of 1-methyl-3-[2-(thiadiazol-4-ylmethylamino)ethyl]thiourea?
1-methyl-3-[2-(thiadiazol-4-ylmethylamino)ethyl]thiourea has a molecular weight of 231.35 g/mol, XLogP of -0.28, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[2-(thiadiazol-4-ylmethylamino)ethyl]thiourea is sourced from PubChem (CID 20557888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).