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

C8H15N7OS3 — CID 57150097

IUPAC1-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-3-methyl-1-sulfanylurea
SMILESCNC(=O)N(S)CCSCc1nsc(N=C(N)N)n1
InChIInChI=1S/C8H15N7OS3/c1-11-8(16)15(17)2-3-18-4-5-12-7(19-14-5)13-6(9)10/h17H,2-4H2,1H3,(H,11,16)(H4,9,10,12,13,14)
InChIKeyREXQDTXVXMNYKK-UHFFFAOYSA-N
MW321.46 g/mol
LogP0.16
Rot. Bonds6

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

1-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-3-methyl-1-sulfanylurea (PubChem CID 57150097) has the molecular formula C8H15N7OS3 and a molecular weight of 321.46 g/mol. Its IUPAC name is 1-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-3-methyl-1-sulfanylurea.

Molecular Properties

Compound Name1-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-3-methyl-1-sulfanylurea
PubChem CID57150097
Molecular FormulaC8H15N7OS3
Molecular Weight321.46 g/mol
Exact Mass321.05
IUPAC Name1-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-3-methyl-1-sulfanylurea
SMILESCNC(=O)N(S)CCSCc1nsc(N=C(N)N)n1
InChIInChI=1S/C8H15N7OS3/c1-11-8(16)15(17)2-3-18-4-5-12-7(19-14-5)13-6(9)10/h17H,2-4H2,1H3,(H,11,16)(H4,9,10,12,13,14)
InChIKeyREXQDTXVXMNYKK-UHFFFAOYSA-N
XLogP0.16
TPSA122.52 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.46
LogP ≤ 50.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-[2-(2-Cyano-3-methylguanidino)ethylthiomethyl]-5-guanidino-1,2,4-thiadiazole
CID 20537938
3-[2-(2-Carbamoyl-3-methylguanidino)ethylthiomethyl]-5-guanidino-1,2,4-thiadiazole
CID 20537941
1-[2-[[5-(Diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-3-methylurea
CID 20537944
1-Cyano-2-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-3-ethylguanidine
CID 20537946
3-[2-(3-Methylthioureido)ethylthiomethyl]-5-guanidino-1,2,4-thiadiazole
CID 54428626
[Amino-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl-methylamino]methylidene]urea
CID 57186200
1-[3-[2-[(4-Amino-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]ethylsulfanylmethyl]-1,2,4-thiadiazol-5-yl]-2-methylguanidine
CID 173416180
[N-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-N-methylcarbamimidoyl]urea
CID 173434764
N-(3-methyl-1,2,4-thiadiazol-5-yl)-N'-(tetrahydro-3-thienyl)urea
CID 45177272
N-ethyl-3-(propan-2-ylsulfanylmethyl)-1,2,4-thiadiazol-5-amine
CID 65268461
3-(ethylsulfanylmethyl)-N-methyl-1,2,4-thiadiazol-5-amine
CID 65268739
{[(5-{Methyl[(methylamino)carbonyl]amino}-1,2,4-thiadiazol-3-yl)methyl]sulfanyl}acetic acid
CID 134110226

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-3-methyl-1-sulfanylurea?
The IUPAC name of 1-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-3-methyl-1-sulfanylurea (CID 57150097) is 1-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-3-methyl-1-sulfanylurea.
What is the SMILES notation for 1-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-3-methyl-1-sulfanylurea?
The canonical SMILES for 1-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-3-methyl-1-sulfanylurea is CNC(=O)N(S)CCSCc1nsc(N=C(N)N)n1.
What is the InChIKey of 1-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-3-methyl-1-sulfanylurea?
The InChIKey is REXQDTXVXMNYKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N7OS3/c1-11-8(16)15(17)2-3-18-4-5-12-7(19-14-5)13-6(9)10/h17H,2-4H2,1H3,(H,11,16)(H4,9,10,12,13,14).
What are the key properties of 1-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-3-methyl-1-sulfanylurea?
1-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-3-methyl-1-sulfanylurea has a molecular weight of 321.46 g/mol, XLogP of 0.16, 6 rotatable bonds, 4 hydrogen bond donors, and 7 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-methyl-1-sulfanylurea is sourced from PubChem (CID 57150097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).