1-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-3-methylthiourea

C8H15N7S3 — CID 54428626

IUPAC1-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-3-methylthiourea
SMILESCNC(=S)NCCSCc1nsc(N=C(N)N)n1
InChIInChI=1S/C8H15N7S3/c1-11-7(16)12-2-3-17-4-5-13-8(18-15-5)14-6(9)10/h2-4H2,1H3,(H2,11,12,16)(H4,9,10,13,14,15)
InChIKeyWFXMNXFVOHZOJO-UHFFFAOYSA-N
MW305.46 g/mol
LogP-0.23
Rot. Bonds6

About 1-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-3-methylthiourea

1-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-3-methylthiourea (PubChem CID 54428626) has the molecular formula C8H15N7S3 and a molecular weight of 305.46 g/mol. Its IUPAC name is 1-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-3-methylthiourea.

Molecular Properties

Compound Name1-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-3-methylthiourea
PubChem CID54428626
Molecular FormulaC8H15N7S3
Molecular Weight305.46 g/mol
Exact Mass305.06
IUPAC Name1-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-3-methylthiourea
SMILESCNC(=S)NCCSCc1nsc(N=C(N)N)n1
InChIInChI=1S/C8H15N7S3/c1-11-7(16)12-2-3-17-4-5-13-8(18-15-5)14-6(9)10/h2-4H2,1H3,(H2,11,12,16)(H4,9,10,13,14,15)
InChIKeyWFXMNXFVOHZOJO-UHFFFAOYSA-N
XLogP-0.23
TPSA114.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.46
LogP ≤ 5-0.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-3-methylthiourea?
The IUPAC name of 1-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-3-methylthiourea (CID 54428626) is 1-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-3-methylthiourea.
What is the SMILES notation for 1-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-3-methylthiourea?
The canonical SMILES for 1-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-3-methylthiourea is CNC(=S)NCCSCc1nsc(N=C(N)N)n1.
What is the InChIKey of 1-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-3-methylthiourea?
The InChIKey is WFXMNXFVOHZOJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N7S3/c1-11-7(16)12-2-3-17-4-5-13-8(18-15-5)14-6(9)10/h2-4H2,1H3,(H2,11,12,16)(H4,9,10,13,14,15).
What are the key properties of 1-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-3-methylthiourea?
1-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-3-methylthiourea has a molecular weight of 305.46 g/mol, XLogP of -0.23, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-3-methylthiourea is sourced from PubChem (CID 54428626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).