prop-2-enyl N-[bis(methylsulfanyl)carbamoyl]-N-butylcarbamimidate

C11H21N3O2S2 — CID 21442123

IUPACprop-2-enyl N-[bis(methylsulfanyl)carbamoyl]-N-butylcarbamimidate
SMILES[H]/N=C(\OCC=C)N(CCCC)C(=O)N(SC)SC
InChIInChI=1S/C11H21N3O2S2/c1-5-7-8-13(10(12)16-9-6-2)11(15)14(17-3)18-4/h6,12H,2,5,7-9H2,1,3-4H3/b12-10-
InChIKeyOVYAZEIUIFQQJQ-BENRWUELSA-N
MW291.44 g/mol
LogP3.20
Rot. Bonds7

About prop-2-enyl N-[bis(methylsulfanyl)carbamoyl]-N-butylcarbamimidate

prop-2-enyl N-[bis(methylsulfanyl)carbamoyl]-N-butylcarbamimidate (PubChem CID 21442123) has the molecular formula C11H21N3O2S2 and a molecular weight of 291.44 g/mol. Its IUPAC name is prop-2-enyl N-[bis(methylsulfanyl)carbamoyl]-N-butylcarbamimidate.

Molecular Properties

Compound Nameprop-2-enyl N-[bis(methylsulfanyl)carbamoyl]-N-butylcarbamimidate
PubChem CID21442123
Molecular FormulaC11H21N3O2S2
Molecular Weight291.44 g/mol
Exact Mass291.11
IUPAC Nameprop-2-enyl N-[bis(methylsulfanyl)carbamoyl]-N-butylcarbamimidate
SMILES[H]/N=C(\OCC=C)N(CCCC)C(=O)N(SC)SC
InChIInChI=1S/C11H21N3O2S2/c1-5-7-8-13(10(12)16-9-6-2)11(15)14(17-3)18-4/h6,12H,2,5,7-9H2,1,3-4H3/b12-10-
InChIKeyOVYAZEIUIFQQJQ-BENRWUELSA-N
XLogP3.20
TPSA56.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

prop-2-enyl 2-iminopropanoate
CID 175216018
N-butyl-N-carbamoylprop-2-enamide
CID 22435582
prop-2-enyl 2-oxooctadecanoate
CID 140945960
butyl N-(tert-butylsulfanylcarbamoyl)-N-(prop-2-enylcarbamoyl)carbamimidate
CID 21442020
prop-2-enyl pentadecanoate
CID 87531612
prop-2-enyl tridecanoate
CID 91752122
prop-2-enyl N-propyl-N-tris(trimethylsilyloxy)silylcarbamate
CID 22412624
[(E)-oct-2-enyl] N-(dimethylcarbamoyl)-N-(propan-2-ylsulfanylcarbamoyl)carbamimidate
CID 21442083
prop-2-enyl 2-methylidenebutanoate
CID 12684713
bis(prop-2-enyl) 2-heptylpropanedioate
CID 21304231
prop-2-enyl 2-ethylhex-2-enoate
CID 139948290
hex-1-ene;2-iminopropanoic acid;propanoic acid
CID 175594560

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-[bis(methylsulfanyl)carbamoyl]-N-butylcarbamimidate?
The IUPAC name of prop-2-enyl N-[bis(methylsulfanyl)carbamoyl]-N-butylcarbamimidate (CID 21442123) is prop-2-enyl N-[bis(methylsulfanyl)carbamoyl]-N-butylcarbamimidate.
What is the SMILES notation for prop-2-enyl N-[bis(methylsulfanyl)carbamoyl]-N-butylcarbamimidate?
The canonical SMILES for prop-2-enyl N-[bis(methylsulfanyl)carbamoyl]-N-butylcarbamimidate is [H]/N=C(\OCC=C)N(CCCC)C(=O)N(SC)SC.
What is the InChIKey of prop-2-enyl N-[bis(methylsulfanyl)carbamoyl]-N-butylcarbamimidate?
The InChIKey is OVYAZEIUIFQQJQ-BENRWUELSA-N. The full InChI is InChI=1S/C11H21N3O2S2/c1-5-7-8-13(10(12)16-9-6-2)11(15)14(17-3)18-4/h6,12H,2,5,7-9H2,1,3-4H3/b12-10-.
What are the key properties of prop-2-enyl N-[bis(methylsulfanyl)carbamoyl]-N-butylcarbamimidate?
prop-2-enyl N-[bis(methylsulfanyl)carbamoyl]-N-butylcarbamimidate has a molecular weight of 291.44 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl N-[bis(methylsulfanyl)carbamoyl]-N-butylcarbamimidate is sourced from PubChem (CID 21442123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).