2-(2,2-dimethylpropylsulfanylmethyl)guanidine

C7H17N3S — CID 144608795

IUPAC2-(2,2-dimethylpropylsulfanylmethyl)guanidine
SMILESCC(C)(C)CSCN=C(N)N
InChIInChI=1S/C7H17N3S/c1-7(2,3)4-11-5-10-6(8)9/h4-5H2,1-3H3,(H4,8,9,10)
InChIKeyWQIIZTDAPPOZAQ-UHFFFAOYSA-N
MW175.30 g/mol
LogP1.00
Rot. Bonds3

About 2-(2,2-dimethylpropylsulfanylmethyl)guanidine

2-(2,2-dimethylpropylsulfanylmethyl)guanidine (PubChem CID 144608795) has the molecular formula C7H17N3S and a molecular weight of 175.30 g/mol. Its IUPAC name is 2-(2,2-dimethylpropylsulfanylmethyl)guanidine.

Molecular Properties

Compound Name2-(2,2-dimethylpropylsulfanylmethyl)guanidine
PubChem CID144608795
Molecular FormulaC7H17N3S
Molecular Weight175.30 g/mol
Exact Mass175.11
IUPAC Name2-(2,2-dimethylpropylsulfanylmethyl)guanidine
SMILESCC(C)(C)CSCN=C(N)N
InChIInChI=1S/C7H17N3S/c1-7(2,3)4-11-5-10-6(8)9/h4-5H2,1-3H3,(H4,8,9,10)
InChIKeyWQIIZTDAPPOZAQ-UHFFFAOYSA-N
XLogP1.00
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.30
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpropylsulfanylmethyl)guanidine?
The IUPAC name of 2-(2,2-dimethylpropylsulfanylmethyl)guanidine (CID 144608795) is 2-(2,2-dimethylpropylsulfanylmethyl)guanidine.
What is the SMILES notation for 2-(2,2-dimethylpropylsulfanylmethyl)guanidine?
The canonical SMILES for 2-(2,2-dimethylpropylsulfanylmethyl)guanidine is CC(C)(C)CSCN=C(N)N.
What is the InChIKey of 2-(2,2-dimethylpropylsulfanylmethyl)guanidine?
The InChIKey is WQIIZTDAPPOZAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17N3S/c1-7(2,3)4-11-5-10-6(8)9/h4-5H2,1-3H3,(H4,8,9,10).
What are the key properties of 2-(2,2-dimethylpropylsulfanylmethyl)guanidine?
2-(2,2-dimethylpropylsulfanylmethyl)guanidine has a molecular weight of 175.30 g/mol, XLogP of 1.00, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpropylsulfanylmethyl)guanidine is sourced from PubChem (CID 144608795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).