butyl N'-(prop-2-enylsulfanylcarbamoyl)carbamimidate

C9H17N3O2S — CID 21441949

IUPACbutyl N'-(prop-2-enylsulfanylcarbamoyl)carbamimidate
SMILESC=CCSNC(=O)/N=C(/N)OCCCC
InChIInChI=1S/C9H17N3O2S/c1-3-5-6-14-8(10)11-9(13)12-15-7-4-2/h4H,2-3,5-7H2,1H3,(H3,10,11,12,13)
InChIKeyHAZDVKQVFBPAKM-UHFFFAOYSA-N
MW231.32 g/mol
LogP1.66
Rot. Bonds6

About butyl N'-(prop-2-enylsulfanylcarbamoyl)carbamimidate

butyl N'-(prop-2-enylsulfanylcarbamoyl)carbamimidate (PubChem CID 21441949) has the molecular formula C9H17N3O2S and a molecular weight of 231.32 g/mol. Its IUPAC name is butyl N'-(prop-2-enylsulfanylcarbamoyl)carbamimidate.

Molecular Properties

Compound Namebutyl N'-(prop-2-enylsulfanylcarbamoyl)carbamimidate
PubChem CID21441949
Molecular FormulaC9H17N3O2S
Molecular Weight231.32 g/mol
Exact Mass231.10
IUPAC Namebutyl N'-(prop-2-enylsulfanylcarbamoyl)carbamimidate
SMILESC=CCSNC(=O)/N=C(/N)OCCCC
InChIInChI=1S/C9H17N3O2S/c1-3-5-6-14-8(10)11-9(13)12-15-7-4-2/h4H,2-3,5-7H2,1H3,(H3,10,11,12,13)
InChIKeyHAZDVKQVFBPAKM-UHFFFAOYSA-N
XLogP1.66
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 51.66
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 534800
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butyl carbamate;hydrochloride
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butyl carbamate;phosphane
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butyl prop-2-enoate;bis(ethyl prop-2-enoate)
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CID 91725443
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CID 91725441

Frequently Asked Questions

What is the IUPAC name of butyl N'-(prop-2-enylsulfanylcarbamoyl)carbamimidate?
The IUPAC name of butyl N'-(prop-2-enylsulfanylcarbamoyl)carbamimidate (CID 21441949) is butyl N'-(prop-2-enylsulfanylcarbamoyl)carbamimidate.
What is the SMILES notation for butyl N'-(prop-2-enylsulfanylcarbamoyl)carbamimidate?
The canonical SMILES for butyl N'-(prop-2-enylsulfanylcarbamoyl)carbamimidate is C=CCSNC(=O)/N=C(/N)OCCCC.
What is the InChIKey of butyl N'-(prop-2-enylsulfanylcarbamoyl)carbamimidate?
The InChIKey is HAZDVKQVFBPAKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O2S/c1-3-5-6-14-8(10)11-9(13)12-15-7-4-2/h4H,2-3,5-7H2,1H3,(H3,10,11,12,13).
What are the key properties of butyl N'-(prop-2-enylsulfanylcarbamoyl)carbamimidate?
butyl N'-(prop-2-enylsulfanylcarbamoyl)carbamimidate has a molecular weight of 231.32 g/mol, XLogP of 1.66, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N'-(prop-2-enylsulfanylcarbamoyl)carbamimidate is sourced from PubChem (CID 21441949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).