1,1-bis(butylsulfanyl)guanidine

C9H21N3S2 — CID 87544034

IUPAC1,1-bis(butylsulfanyl)guanidine
SMILES[H]/N=C(\N)N(SCCCC)SCCCC
InChIInChI=1S/C9H21N3S2/c1-3-5-7-13-12(9(10)11)14-8-6-4-2/h3-8H2,1-2H3,(H3,10,11)
InChIKeyRXBSYTCFORARMQ-UHFFFAOYSA-N
MW235.42 g/mol
LogP3.08
Rot. Bonds8

About 1,1-bis(butylsulfanyl)guanidine

1,1-bis(butylsulfanyl)guanidine (PubChem CID 87544034) has the molecular formula C9H21N3S2 and a molecular weight of 235.42 g/mol. Its IUPAC name is 1,1-bis(butylsulfanyl)guanidine.

Molecular Properties

Compound Name1,1-bis(butylsulfanyl)guanidine
PubChem CID87544034
Molecular FormulaC9H21N3S2
Molecular Weight235.42 g/mol
Exact Mass235.12
IUPAC Name1,1-bis(butylsulfanyl)guanidine
SMILES[H]/N=C(\N)N(SCCCC)SCCCC
InChIInChI=1S/C9H21N3S2/c1-3-5-7-13-12(9(10)11)14-8-6-4-2/h3-8H2,1-2H3,(H3,10,11)
InChIKeyRXBSYTCFORARMQ-UHFFFAOYSA-N
XLogP3.08
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.42
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-butyl-1-hydroxyguanidine
CID 55288777
1-dodecyl-1-pentylguanidine
CID 88762865
2-butylsulfanylethanimidamide
CID 43615832
1,1-didodecylguanidine
CID 23103902
1-amino-1-heptadecylguanidine
CID 141113274
1-amino-1-dodecylguanidine
CID 141286246
1,2-dibutyl-1-carbamimidoylguanidine
CID 71332601
butyl N'-carbamimidoylcarbamimidothioate;hydrobromide
CID 176518902
3-[butyl(methyl)amino]propanimidamide
CID 24696065
acetic acid;1-dodecyl-1-methylguanidine
CID 23124067
acetic acid;1,1-dioctylguanidine
CID 71338115
N-carbamimidoyl-N-carbamoyldodecanamide
CID 154094348

Frequently Asked Questions

What is the IUPAC name of 1,1-bis(butylsulfanyl)guanidine?
The IUPAC name of 1,1-bis(butylsulfanyl)guanidine (CID 87544034) is 1,1-bis(butylsulfanyl)guanidine.
What is the SMILES notation for 1,1-bis(butylsulfanyl)guanidine?
The canonical SMILES for 1,1-bis(butylsulfanyl)guanidine is [H]/N=C(\N)N(SCCCC)SCCCC.
What is the InChIKey of 1,1-bis(butylsulfanyl)guanidine?
The InChIKey is RXBSYTCFORARMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21N3S2/c1-3-5-7-13-12(9(10)11)14-8-6-4-2/h3-8H2,1-2H3,(H3,10,11).
What are the key properties of 1,1-bis(butylsulfanyl)guanidine?
1,1-bis(butylsulfanyl)guanidine has a molecular weight of 235.42 g/mol, XLogP of 3.08, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(butylsulfanyl)guanidine is sourced from PubChem (CID 87544034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).