1-propan-2-yl-2-(1-sulfanylpropyl)guanidine

C7H17N3S — CID 21150356

IUPAC1-propan-2-yl-2-(1-sulfanylpropyl)guanidine
SMILESCCC(S)/N=C(\N)NC(C)C
InChIInChI=1S/C7H17N3S/c1-4-6(11)10-7(8)9-5(2)3/h5-6,11H,4H2,1-3H3,(H3,8,9,10)
InChIKeyPFGCKOIZTIHRKW-UHFFFAOYSA-N
MW175.30 g/mol
LogP0.96
Rot. Bonds3

About 1-propan-2-yl-2-(1-sulfanylpropyl)guanidine

1-propan-2-yl-2-(1-sulfanylpropyl)guanidine (PubChem CID 21150356) has the molecular formula C7H17N3S and a molecular weight of 175.30 g/mol. Its IUPAC name is 1-propan-2-yl-2-(1-sulfanylpropyl)guanidine.

Molecular Properties

Compound Name1-propan-2-yl-2-(1-sulfanylpropyl)guanidine
PubChem CID21150356
Molecular FormulaC7H17N3S
Molecular Weight175.30 g/mol
Exact Mass175.11
IUPAC Name1-propan-2-yl-2-(1-sulfanylpropyl)guanidine
SMILESCCC(S)/N=C(\N)NC(C)C
InChIInChI=1S/C7H17N3S/c1-4-6(11)10-7(8)9-5(2)3/h5-6,11H,4H2,1-3H3,(H3,8,9,10)
InChIKeyPFGCKOIZTIHRKW-UHFFFAOYSA-N
XLogP0.96
TPSA50.41 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.30
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(2-methylpentan-3-yl)-1-propan-2-ylguanidine
CID 62361572
ethyl 2-[[amino-(propan-2-ylamino)methylidene]amino]propanoate
CID 62362250
2-(4-hydroxybutan-2-yl)-1-propan-2-ylguanidine
CID 83177574
2-[[amino-(propan-2-ylamino)methylidene]amino]-N-ethylpropanamide
CID 62364023
1-propan-2-yl-2-(1-pyridin-4-ylethyl)guanidine
CID 62362636
2-nonyl-1-propan-2-ylguanidine
CID 111034727
2,6-dimethylheptane;2,5-dimethylhexane;1,2-di(propan-2-yl)guanidine;1,3-di(propan-2-yl)urea
CID 159966773
N'-butan-2-yl-N-propan-2-ylethanimidamide
CID 86038990
3-[[amino-(butan-2-ylamino)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 110919216
1,2,3-tri(propan-2-yl)guanidine
CID 547015
1-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-propan-2-ylguanidine
CID 107865986
2-(4-hydroxy-2-methylbutyl)-1-propan-2-ylguanidine
CID 66108620

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-2-(1-sulfanylpropyl)guanidine?
The IUPAC name of 1-propan-2-yl-2-(1-sulfanylpropyl)guanidine (CID 21150356) is 1-propan-2-yl-2-(1-sulfanylpropyl)guanidine.
What is the SMILES notation for 1-propan-2-yl-2-(1-sulfanylpropyl)guanidine?
The canonical SMILES for 1-propan-2-yl-2-(1-sulfanylpropyl)guanidine is CCC(S)/N=C(\N)NC(C)C.
What is the InChIKey of 1-propan-2-yl-2-(1-sulfanylpropyl)guanidine?
The InChIKey is PFGCKOIZTIHRKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17N3S/c1-4-6(11)10-7(8)9-5(2)3/h5-6,11H,4H2,1-3H3,(H3,8,9,10).
What are the key properties of 1-propan-2-yl-2-(1-sulfanylpropyl)guanidine?
1-propan-2-yl-2-(1-sulfanylpropyl)guanidine has a molecular weight of 175.30 g/mol, XLogP of 0.96, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-2-(1-sulfanylpropyl)guanidine is sourced from PubChem (CID 21150356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).