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

C9H17N9OS2 — CID 173434764

IUPAC[N-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-N-methylcarbamimidoyl]urea
SMILES[H]/N=C(\NC(N)=O)N(C)CCSCc1nsc(N=C(N)N)n1
InChIInChI=1S/C9H17N9OS2/c1-18(7(12)16-8(13)19)2-3-20-4-5-14-9(21-17-5)15-6(10)11/h2-4H2,1H3,(H4,12,13,16,19)(H4,10,11,14,15,17)
InChIKeyKYBQLDVAXYQHPV-UHFFFAOYSA-N
MW331.43 g/mol
LogP-0.79
Rot. Bonds6

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

[N-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-N-methylcarbamimidoyl]urea (PubChem CID 173434764) has the molecular formula C9H17N9OS2 and a molecular weight of 331.43 g/mol. Its IUPAC name is [N-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-N-methylcarbamimidoyl]urea.

Molecular Properties

Compound Name[N-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-N-methylcarbamimidoyl]urea
PubChem CID173434764
Molecular FormulaC9H17N9OS2
Molecular Weight331.43 g/mol
Exact Mass331.10
IUPAC Name[N-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-N-methylcarbamimidoyl]urea
SMILES[H]/N=C(\NC(N)=O)N(C)CCSCc1nsc(N=C(N)N)n1
InChIInChI=1S/C9H17N9OS2/c1-18(7(12)16-8(13)19)2-3-20-4-5-14-9(21-17-5)15-6(10)11/h2-4H2,1H3,(H4,12,13,16,19)(H4,10,11,14,15,17)
InChIKeyKYBQLDVAXYQHPV-UHFFFAOYSA-N
XLogP-0.79
TPSA172.39 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.43
LogP ≤ 5-0.79
H-Bond Donors ≤ 55
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'}

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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
2-Cyano-1-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-1-methylguanidine
CID 56999556
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
2-Cyano-1-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-1-ethylguanidine
CID 88751014
N,N'-dimethyl-N-{3-[(propylsulfinyl)methyl]-1,2,4-thiadiazol-5-yl}urea
CID 171985120

Frequently Asked Questions

What is the IUPAC name of [N-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-N-methylcarbamimidoyl]urea?
The IUPAC name of [N-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-N-methylcarbamimidoyl]urea (CID 173434764) is [N-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-N-methylcarbamimidoyl]urea.
What is the SMILES notation for [N-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-N-methylcarbamimidoyl]urea?
The canonical SMILES for [N-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-N-methylcarbamimidoyl]urea is [H]/N=C(\NC(N)=O)N(C)CCSCc1nsc(N=C(N)N)n1.
What is the InChIKey of [N-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-N-methylcarbamimidoyl]urea?
The InChIKey is KYBQLDVAXYQHPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N9OS2/c1-18(7(12)16-8(13)19)2-3-20-4-5-14-9(21-17-5)15-6(10)11/h2-4H2,1H3,(H4,12,13,16,19)(H4,10,11,14,15,17).
What are the key properties of [N-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-N-methylcarbamimidoyl]urea?
[N-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-N-methylcarbamimidoyl]urea has a molecular weight of 331.43 g/mol, XLogP of -0.79, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [N-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-N-methylcarbamimidoyl]urea is sourced from PubChem (CID 173434764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).