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

C7H12N4S3 — CID 20557789

IUPAC1-methyl-3-[3-(1,2,4-thiadiazol-3-ylsulfanyl)propyl]thiourea
SMILESCNC(=S)NCCCSc1ncsn1
InChIInChI=1S/C7H12N4S3/c1-8-6(12)9-3-2-4-13-7-10-5-14-11-7/h5H,2-4H2,1H3,(H2,8,9,12)
InChIKeyFPGJAHBZFRPEJF-UHFFFAOYSA-N
MW248.40 g/mol
LogP1.11
Rot. Bonds5

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

1-methyl-3-[3-(1,2,4-thiadiazol-3-ylsulfanyl)propyl]thiourea (PubChem CID 20557789) has the molecular formula C7H12N4S3 and a molecular weight of 248.40 g/mol. Its IUPAC name is 1-methyl-3-[3-(1,2,4-thiadiazol-3-ylsulfanyl)propyl]thiourea.

Molecular Properties

Compound Name1-methyl-3-[3-(1,2,4-thiadiazol-3-ylsulfanyl)propyl]thiourea
PubChem CID20557789
Molecular FormulaC7H12N4S3
Molecular Weight248.40 g/mol
Exact Mass248.02
IUPAC Name1-methyl-3-[3-(1,2,4-thiadiazol-3-ylsulfanyl)propyl]thiourea
SMILESCNC(=S)NCCCSc1ncsn1
InChIInChI=1S/C7H12N4S3/c1-8-6(12)9-3-2-4-13-7-10-5-14-11-7/h5H,2-4H2,1H3,(H2,8,9,12)
InChIKeyFPGJAHBZFRPEJF-UHFFFAOYSA-N
XLogP1.11
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.40
LogP ≤ 51.11
H-Bond Donors ≤ 52
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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Related Compounds

3-(1,2,4-Thiadiazol-3-ylsulfanyl)propan-1-amine
CID 20402086
1-Methyl-3-[3-(1,2,4-thiadiazol-3-ylamino)propyl]thiourea
CID 20557991
1-Cyano-2-methyl-3-[3-(1,2,4-thiadiazol-3-ylsulfanyl)propyl]guanidine
CID 88767057
N-(ethylsulfanylmethyl)-1,2,4-thiadiazol-5-amine
CID 134315292
N-(3-methylsulfonylpropyl)-1,2,4-thiadiazol-5-amine
CID 65271759
N-(3-methylsulfanylpropyl)-1,2,4-thiadiazol-5-amine
CID 65273706
N-(2-methyl-3-methylsulfanylpropyl)-1,2,4-thiadiazol-5-amine
CID 65273816
N-(2-methylsulfanylethyl)-1,2,4-thiadiazol-5-amine
CID 65274565
5-N-(2-methylsulfanylethyl)-1,2,4-thiadiazole-3,5-diamine
CID 66278792
5-N-(3-methylsulfanylpropyl)-1,2,4-thiadiazole-3,5-diamine
CID 66278793
5-N-(2-methyl-3-methylsulfanylpropyl)-1,2,4-thiadiazole-3,5-diamine
CID 66278794
3-(1,2,4-Thiadiazol-5-ylsulfanyl)propan-1-amine
CID 80426070

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[3-(1,2,4-thiadiazol-3-ylsulfanyl)propyl]thiourea?
The IUPAC name of 1-methyl-3-[3-(1,2,4-thiadiazol-3-ylsulfanyl)propyl]thiourea (CID 20557789) is 1-methyl-3-[3-(1,2,4-thiadiazol-3-ylsulfanyl)propyl]thiourea.
What is the SMILES notation for 1-methyl-3-[3-(1,2,4-thiadiazol-3-ylsulfanyl)propyl]thiourea?
The canonical SMILES for 1-methyl-3-[3-(1,2,4-thiadiazol-3-ylsulfanyl)propyl]thiourea is CNC(=S)NCCCSc1ncsn1.
What is the InChIKey of 1-methyl-3-[3-(1,2,4-thiadiazol-3-ylsulfanyl)propyl]thiourea?
The InChIKey is FPGJAHBZFRPEJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4S3/c1-8-6(12)9-3-2-4-13-7-10-5-14-11-7/h5H,2-4H2,1H3,(H2,8,9,12).
What are the key properties of 1-methyl-3-[3-(1,2,4-thiadiazol-3-ylsulfanyl)propyl]thiourea?
1-methyl-3-[3-(1,2,4-thiadiazol-3-ylsulfanyl)propyl]thiourea has a molecular weight of 248.40 g/mol, XLogP of 1.11, 5 rotatable bonds, 2 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-ylsulfanyl)propyl]thiourea is sourced from PubChem (CID 20557789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).