guanidine;pentanedial;thiourea;1,3,5-triazine-2,4,6-triamine

C10H23N11O2S — CID 162108301

IUPACguanidine;pentanedial;thiourea;1,3,5-triazine-2,4,6-triamine
SMILESNC(N)=S.Nc1nc(N)nc(N)n1.O=CCCCC=O.[H]N=C(N)N
InChIInChI=1S/C5H8O2.C3H6N6.CH5N3.CH4N2S/c6-4-2-1-3-5-7;4-1-7-2(5)9-3(6)8-1;2*2-1(3)4/h4-5H,1-3H2;(H6,4,5,6,7,8,9);(H5,2,3,4);(H4,2,3,4)
InChIKeyZFUMLEPKSFKSBH-UHFFFAOYSA-N
MW361.44 g/mol
LogP-2.80
Rot. Bonds4

About guanidine;pentanedial;thiourea;1,3,5-triazine-2,4,6-triamine

guanidine;pentanedial;thiourea;1,3,5-triazine-2,4,6-triamine (PubChem CID 162108301) has the molecular formula C10H23N11O2S and a molecular weight of 361.44 g/mol. Its IUPAC name is guanidine;pentanedial;thiourea;1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Nameguanidine;pentanedial;thiourea;1,3,5-triazine-2,4,6-triamine
PubChem CID162108301
Molecular FormulaC10H23N11O2S
Molecular Weight361.44 g/mol
Exact Mass361.18
IUPAC Nameguanidine;pentanedial;thiourea;1,3,5-triazine-2,4,6-triamine
SMILESNC(N)=S.Nc1nc(N)nc(N)n1.O=CCCCC=O.[H]N=C(N)N
InChIInChI=1S/C5H8O2.C3H6N6.CH5N3.CH4N2S/c6-4-2-1-3-5-7;4-1-7-2(5)9-3(6)8-1;2*2-1(3)4/h4-5H,1-3H2;(H6,4,5,6,7,8,9);(H5,2,3,4);(H4,2,3,4)
InChIKeyZFUMLEPKSFKSBH-UHFFFAOYSA-N
XLogP-2.80
TPSA278.80 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.44
LogP ≤ 5-2.80
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 guanidine;pentanedial;thiourea;1,3,5-triazine-2,4,6-triamine?
The IUPAC name of guanidine;pentanedial;thiourea;1,3,5-triazine-2,4,6-triamine (CID 162108301) is guanidine;pentanedial;thiourea;1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for guanidine;pentanedial;thiourea;1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for guanidine;pentanedial;thiourea;1,3,5-triazine-2,4,6-triamine is NC(N)=S.Nc1nc(N)nc(N)n1.O=CCCCC=O.[H]N=C(N)N.
What is the InChIKey of guanidine;pentanedial;thiourea;1,3,5-triazine-2,4,6-triamine?
The InChIKey is ZFUMLEPKSFKSBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2.C3H6N6.CH5N3.CH4N2S/c6-4-2-1-3-5-7;4-1-7-2(5)9-3(6)8-1;2*2-1(3)4/h4-5H,1-3H2;(H6,4,5,6,7,8,9);(H5,2,3,4);(H4,2,3,4).
What are the key properties of guanidine;pentanedial;thiourea;1,3,5-triazine-2,4,6-triamine?
guanidine;pentanedial;thiourea;1,3,5-triazine-2,4,6-triamine has a molecular weight of 361.44 g/mol, XLogP of -2.80, 4 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for guanidine;pentanedial;thiourea;1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 162108301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).