1-cyano-3-[4-[4-(diaminomethylideneamino)-5-(2-fluoroethyl)pyrimidin-2-yl]sulfanylbutyl]-2-methylguanidine

C14H22FN9S — CID 88777541

IUPAC1-cyano-3-[4-[4-(diaminomethylideneamino)-5-(2-fluoroethyl)pyrimidin-2-yl]sulfanylbutyl]-2-methylguanidine
SMILESC/N=C(\NC#N)NCCCCSc1ncc(CCF)c(N=C(N)N)n1
InChIInChI=1S/C14H22FN9S/c1-19-13(22-9-16)20-6-2-3-7-25-14-21-8-10(4-5-15)11(24-14)23-12(17)18/h8H,2-7H2,1H3,(H2,19,20,22)(H4,17,18,21,23,24)
InChIKeyVTPBTCHNDNBMAK-UHFFFAOYSA-N
MW367.46 g/mol
LogP0.41
Rot. Bonds9

About 1-cyano-3-[4-[4-(diaminomethylideneamino)-5-(2-fluoroethyl)pyrimidin-2-yl]sulfanylbutyl]-2-methylguanidine

1-cyano-3-[4-[4-(diaminomethylideneamino)-5-(2-fluoroethyl)pyrimidin-2-yl]sulfanylbutyl]-2-methylguanidine (PubChem CID 88777541) has the molecular formula C14H22FN9S and a molecular weight of 367.46 g/mol. Its IUPAC name is 1-cyano-3-[4-[4-(diaminomethylideneamino)-5-(2-fluoroethyl)pyrimidin-2-yl]sulfanylbutyl]-2-methylguanidine.

Molecular Properties

Compound Name1-cyano-3-[4-[4-(diaminomethylideneamino)-5-(2-fluoroethyl)pyrimidin-2-yl]sulfanylbutyl]-2-methylguanidine
PubChem CID88777541
Molecular FormulaC14H22FN9S
Molecular Weight367.46 g/mol
Exact Mass367.17
IUPAC Name1-cyano-3-[4-[4-(diaminomethylideneamino)-5-(2-fluoroethyl)pyrimidin-2-yl]sulfanylbutyl]-2-methylguanidine
SMILESC/N=C(\NC#N)NCCCCSc1ncc(CCF)c(N=C(N)N)n1
InChIInChI=1S/C14H22FN9S/c1-19-13(22-9-16)20-6-2-3-7-25-14-21-8-10(4-5-15)11(24-14)23-12(17)18/h8H,2-7H2,1H3,(H2,19,20,22)(H4,17,18,21,23,24)
InChIKeyVTPBTCHNDNBMAK-UHFFFAOYSA-N
XLogP0.41
TPSA150.39 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.46
LogP ≤ 50.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyano-3-[4-[4-(diaminomethylideneamino)-5-(2-fluoroethyl)pyrimidin-2-yl]sulfanylbutyl]-2-methylguanidine?
The IUPAC name of 1-cyano-3-[4-[4-(diaminomethylideneamino)-5-(2-fluoroethyl)pyrimidin-2-yl]sulfanylbutyl]-2-methylguanidine (CID 88777541) is 1-cyano-3-[4-[4-(diaminomethylideneamino)-5-(2-fluoroethyl)pyrimidin-2-yl]sulfanylbutyl]-2-methylguanidine.
What is the SMILES notation for 1-cyano-3-[4-[4-(diaminomethylideneamino)-5-(2-fluoroethyl)pyrimidin-2-yl]sulfanylbutyl]-2-methylguanidine?
The canonical SMILES for 1-cyano-3-[4-[4-(diaminomethylideneamino)-5-(2-fluoroethyl)pyrimidin-2-yl]sulfanylbutyl]-2-methylguanidine is C/N=C(\NC#N)NCCCCSc1ncc(CCF)c(N=C(N)N)n1.
What is the InChIKey of 1-cyano-3-[4-[4-(diaminomethylideneamino)-5-(2-fluoroethyl)pyrimidin-2-yl]sulfanylbutyl]-2-methylguanidine?
The InChIKey is VTPBTCHNDNBMAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FN9S/c1-19-13(22-9-16)20-6-2-3-7-25-14-21-8-10(4-5-15)11(24-14)23-12(17)18/h8H,2-7H2,1H3,(H2,19,20,22)(H4,17,18,21,23,24).
What are the key properties of 1-cyano-3-[4-[4-(diaminomethylideneamino)-5-(2-fluoroethyl)pyrimidin-2-yl]sulfanylbutyl]-2-methylguanidine?
1-cyano-3-[4-[4-(diaminomethylideneamino)-5-(2-fluoroethyl)pyrimidin-2-yl]sulfanylbutyl]-2-methylguanidine has a molecular weight of 367.46 g/mol, XLogP of 0.41, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-3-[4-[4-(diaminomethylideneamino)-5-(2-fluoroethyl)pyrimidin-2-yl]sulfanylbutyl]-2-methylguanidine is sourced from PubChem (CID 88777541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).