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

C8H15N7OS2 — CID 20537944

IUPAC1-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-3-methylurea
SMILESCNC(=O)NCCSCc1nsc(N=C(N)N)n1
InChIInChI=1S/C8H15N7OS2/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)
InChIKeyRRSJRKVTYYEAKN-UHFFFAOYSA-N
MW289.39 g/mol
LogP-0.39
Rot. Bonds6

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

1-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-3-methylurea (PubChem CID 20537944) has the molecular formula C8H15N7OS2 and a molecular weight of 289.39 g/mol. Its IUPAC name is 1-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-3-methylurea.

Molecular Properties

Compound Name1-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-3-methylurea
PubChem CID20537944
Molecular FormulaC8H15N7OS2
Molecular Weight289.39 g/mol
Exact Mass289.08
IUPAC Name1-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-3-methylurea
SMILESCNC(=O)NCCSCc1nsc(N=C(N)N)n1
InChIInChI=1S/C8H15N7OS2/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)
InChIKeyRRSJRKVTYYEAKN-UHFFFAOYSA-N
XLogP-0.39
TPSA131.31 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.39
LogP ≤ 5-0.39
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'}

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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
3-[2-(2-Cyano-3-methylguanidino)-ethylsulphinylmethyl]-5-guanidino-1,2,4-thiadiazole
CID 20537943
1-Cyano-2-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-3-ethylguanidine
CID 20537946
1-[2-[[5-(Diaminomethylideneamino)-1,2,4-oxadiazol-3-yl]methylsulfanyl]ethyl]-3-methylthiourea
CID 53733150
3-[2-(3-Methylthioureido)ethylthiomethyl]-5-guanidino-1,2,4-thiadiazole
CID 54428626
1-[2-[[5-(Diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-3-methyl-1-sulfanylurea
CID 57150097
[Amino-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl-methylamino]methylidene]urea
CID 57186200
[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-propyl-1,2,4-thiadiazol-5-amine
CID 65268646

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-3-methylurea?
The IUPAC name of 1-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-3-methylurea (CID 20537944) is 1-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-3-methylurea.
What is the SMILES notation for 1-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-3-methylurea?
The canonical SMILES for 1-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-3-methylurea is CNC(=O)NCCSCc1nsc(N=C(N)N)n1.
What is the InChIKey of 1-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-3-methylurea?
The InChIKey is RRSJRKVTYYEAKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N7OS2/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-methylurea?
1-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-3-methylurea has a molecular weight of 289.39 g/mol, XLogP of -0.39, 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-methylurea is sourced from PubChem (CID 20537944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).