1-methyl-3-[3-(1,2,4-thiadiazol-3-ylamino)propyl]thiourea

C7H13N5S2 — CID 20557991

IUPAC1-methyl-3-[3-(1,2,4-thiadiazol-3-ylamino)propyl]thiourea
SMILESCNC(=S)NCCCNc1ncsn1
InChIInChI=1S/C7H13N5S2/c1-8-7(13)10-4-2-3-9-6-11-5-14-12-6/h5H,2-4H2,1H3,(H,9,12)(H2,8,10,13)
InChIKeyHFAFCWSKYPCSNN-UHFFFAOYSA-N
MW231.35 g/mol
LogP0.43
Rot. Bonds5

About 1-methyl-3-[3-(1,2,4-thiadiazol-3-ylamino)propyl]thiourea

1-methyl-3-[3-(1,2,4-thiadiazol-3-ylamino)propyl]thiourea (PubChem CID 20557991) has the molecular formula C7H13N5S2 and a molecular weight of 231.35 g/mol. Its IUPAC name is 1-methyl-3-[3-(1,2,4-thiadiazol-3-ylamino)propyl]thiourea.

Molecular Properties

Compound Name1-methyl-3-[3-(1,2,4-thiadiazol-3-ylamino)propyl]thiourea
PubChem CID20557991
Molecular FormulaC7H13N5S2
Molecular Weight231.35 g/mol
Exact Mass231.06
IUPAC Name1-methyl-3-[3-(1,2,4-thiadiazol-3-ylamino)propyl]thiourea
SMILESCNC(=S)NCCCNc1ncsn1
InChIInChI=1S/C7H13N5S2/c1-8-7(13)10-4-2-3-9-6-11-5-14-12-6/h5H,2-4H2,1H3,(H,9,12)(H2,8,10,13)
InChIKeyHFAFCWSKYPCSNN-UHFFFAOYSA-N
XLogP0.43
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 ≤ 50.43
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-[3-(1,2,4-thiadiazol-3-ylamino)propyl]thiourea?
The IUPAC name of 1-methyl-3-[3-(1,2,4-thiadiazol-3-ylamino)propyl]thiourea (CID 20557991) is 1-methyl-3-[3-(1,2,4-thiadiazol-3-ylamino)propyl]thiourea.
What is the SMILES notation for 1-methyl-3-[3-(1,2,4-thiadiazol-3-ylamino)propyl]thiourea?
The canonical SMILES for 1-methyl-3-[3-(1,2,4-thiadiazol-3-ylamino)propyl]thiourea is CNC(=S)NCCCNc1ncsn1.
What is the InChIKey of 1-methyl-3-[3-(1,2,4-thiadiazol-3-ylamino)propyl]thiourea?
The InChIKey is HFAFCWSKYPCSNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N5S2/c1-8-7(13)10-4-2-3-9-6-11-5-14-12-6/h5H,2-4H2,1H3,(H,9,12)(H2,8,10,13).
What are the key properties of 1-methyl-3-[3-(1,2,4-thiadiazol-3-ylamino)propyl]thiourea?
1-methyl-3-[3-(1,2,4-thiadiazol-3-ylamino)propyl]thiourea has a molecular weight of 231.35 g/mol, XLogP of 0.43, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[3-(1,2,4-thiadiazol-3-ylamino)propyl]thiourea is sourced from PubChem (CID 20557991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).