methyl N-(pentan-2-ylcarbamoyl)-N-(prop-2-enylsulfanylcarbamoyl)carbamimidate

C12H22N4O3S — CID 21442263

IUPACmethyl N-(pentan-2-ylcarbamoyl)-N-(prop-2-enylsulfanylcarbamoyl)carbamimidate
SMILES[H]/N=C(\OC)N(C(=O)NSCC=C)C(=O)NC(C)CCC
InChIInChI=1S/C12H22N4O3S/c1-5-7-9(3)14-11(17)16(10(13)19-4)12(18)15-20-8-6-2/h6,9,13H,2,5,7-8H2,1,3-4H3,(H,14,17)(H,15,18)/b13-10-
InChIKeyMSTWZPJCQFQXDR-RAXLEYEMSA-N
MW302.40 g/mol
LogP2.31
Rot. Bonds6

About methyl N-(pentan-2-ylcarbamoyl)-N-(prop-2-enylsulfanylcarbamoyl)carbamimidate

methyl N-(pentan-2-ylcarbamoyl)-N-(prop-2-enylsulfanylcarbamoyl)carbamimidate (PubChem CID 21442263) has the molecular formula C12H22N4O3S and a molecular weight of 302.40 g/mol. Its IUPAC name is methyl N-(pentan-2-ylcarbamoyl)-N-(prop-2-enylsulfanylcarbamoyl)carbamimidate.

Molecular Properties

Compound Namemethyl N-(pentan-2-ylcarbamoyl)-N-(prop-2-enylsulfanylcarbamoyl)carbamimidate
PubChem CID21442263
Molecular FormulaC12H22N4O3S
Molecular Weight302.40 g/mol
Exact Mass302.14
IUPAC Namemethyl N-(pentan-2-ylcarbamoyl)-N-(prop-2-enylsulfanylcarbamoyl)carbamimidate
SMILES[H]/N=C(\OC)N(C(=O)NSCC=C)C(=O)NC(C)CCC
InChIInChI=1S/C12H22N4O3S/c1-5-7-9(3)14-11(17)16(10(13)19-4)12(18)15-20-8-6-2/h6,9,13H,2,5,7-8H2,1,3-4H3,(H,14,17)(H,15,18)/b13-10-
InChIKeyMSTWZPJCQFQXDR-RAXLEYEMSA-N
XLogP2.31
TPSA94.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

methyl N-(propan-2-ylcarbamothioyl)-N-(propan-2-ylsulfanylcarbamoyl)carbamimidate
CID 21442312
methylcarbamoyl-propan-2-yl-(C-prop-2-enoxycarbonimidoyl)-(prop-2-enylsulfanylcarbamoyl)azanium
CID 21442090
CID 23432762
CID 23432762
[(E)-oct-2-enyl] N-(dimethylcarbamoyl)-N-(propan-2-ylsulfanylcarbamoyl)carbamimidate
CID 21442083
N-pentan-2-yl-2-(prop-2-enylamino)propanamide
CID 43113010
methyl N-butan-2-yl-N-[ethylsulfanyl(methyl)carbamoyl]carbamimidate
CID 21441936
[2-oxo-2-(pentan-2-ylamino)ethyl] carbamimidothioate
CID 60642003
2-[pentan-2-ylcarbamoyl(propyl)amino]acetic acid
CID 61182212
2-[(2-hydroxy-3-methoxypropyl)-methylamino]-N-pentan-2-ylacetamide
CID 62014011
ethyl 2-(pent-4-en-2-ylamino)pentanoate
CID 115663777
3-[methyl(pentan-2-ylcarbamoyl)amino]propanoic acid
CID 61181867
methyl (2S)-2-[[(2R)-2-methylpentanoyl]amino]pentanoate
CID 59054765

Frequently Asked Questions

What is the IUPAC name of methyl N-(pentan-2-ylcarbamoyl)-N-(prop-2-enylsulfanylcarbamoyl)carbamimidate?
The IUPAC name of methyl N-(pentan-2-ylcarbamoyl)-N-(prop-2-enylsulfanylcarbamoyl)carbamimidate (CID 21442263) is methyl N-(pentan-2-ylcarbamoyl)-N-(prop-2-enylsulfanylcarbamoyl)carbamimidate.
What is the SMILES notation for methyl N-(pentan-2-ylcarbamoyl)-N-(prop-2-enylsulfanylcarbamoyl)carbamimidate?
The canonical SMILES for methyl N-(pentan-2-ylcarbamoyl)-N-(prop-2-enylsulfanylcarbamoyl)carbamimidate is [H]/N=C(\OC)N(C(=O)NSCC=C)C(=O)NC(C)CCC.
What is the InChIKey of methyl N-(pentan-2-ylcarbamoyl)-N-(prop-2-enylsulfanylcarbamoyl)carbamimidate?
The InChIKey is MSTWZPJCQFQXDR-RAXLEYEMSA-N. The full InChI is InChI=1S/C12H22N4O3S/c1-5-7-9(3)14-11(17)16(10(13)19-4)12(18)15-20-8-6-2/h6,9,13H,2,5,7-8H2,1,3-4H3,(H,14,17)(H,15,18)/b13-10-.
What are the key properties of methyl N-(pentan-2-ylcarbamoyl)-N-(prop-2-enylsulfanylcarbamoyl)carbamimidate?
methyl N-(pentan-2-ylcarbamoyl)-N-(prop-2-enylsulfanylcarbamoyl)carbamimidate has a molecular weight of 302.40 g/mol, XLogP of 2.31, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(pentan-2-ylcarbamoyl)-N-(prop-2-enylsulfanylcarbamoyl)carbamimidate is sourced from PubChem (CID 21442263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).