methyl N-(butylsulfanylcarbamoyl)-N'-(dimethylcarbamoyl)carbamimidate

C10H20N4O3S — CID 173453378

IUPACmethyl N-(butylsulfanylcarbamoyl)-N'-(dimethylcarbamoyl)carbamimidate
SMILESCCCCSNC(=O)NC(=NC(=O)N(C)C)OC
InChIInChI=1S/C10H20N4O3S/c1-5-6-7-18-13-8(15)11-9(17-4)12-10(16)14(2)3/h5-7H2,1-4H3,(H2,11,12,13,15,16)
InChIKeyOLUOEDNCJKJNCE-UHFFFAOYSA-N
MW276.36 g/mol
LogP1.42
Rot. Bonds4

About methyl N-(butylsulfanylcarbamoyl)-N'-(dimethylcarbamoyl)carbamimidate

methyl N-(butylsulfanylcarbamoyl)-N'-(dimethylcarbamoyl)carbamimidate (PubChem CID 173453378) has the molecular formula C10H20N4O3S and a molecular weight of 276.36 g/mol. Its IUPAC name is methyl N-(butylsulfanylcarbamoyl)-N'-(dimethylcarbamoyl)carbamimidate.

Molecular Properties

Compound Namemethyl N-(butylsulfanylcarbamoyl)-N'-(dimethylcarbamoyl)carbamimidate
PubChem CID173453378
Molecular FormulaC10H20N4O3S
Molecular Weight276.36 g/mol
Exact Mass276.13
IUPAC Namemethyl N-(butylsulfanylcarbamoyl)-N'-(dimethylcarbamoyl)carbamimidate
SMILESCCCCSNC(=O)NC(=NC(=O)N(C)C)OC
InChIInChI=1S/C10H20N4O3S/c1-5-6-7-18-13-8(15)11-9(17-4)12-10(16)14(2)3/h5-7H2,1-4H3,(H2,11,12,13,15,16)
InChIKeyOLUOEDNCJKJNCE-UHFFFAOYSA-N
XLogP1.42
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

prop-2-enyl N'-(dimethylcarbamoyl)-N-(prop-2-enylsulfanylcarbamoyl)carbamimidate
CID 173453248
ethyl N-(tert-butylcarbamoyl)-N'-(dimethylcarbamoyl)carbamimidate
CID 54202801
methyl butylsulfanylformate
CID 18471928
ethyl N-[bis(methylsulfanyl)carbamoyl]-N'-(dimethylcarbamoyl)carbamimidate
CID 173453323
methyl N'-butyl-N-(dimethylcarbamoyl)carbamimidate
CID 54566375
methyl N-[bis(butylsulfanyl)carbamoyl]-N'-ethylcarbamimidate
CID 88815737
butyl N-(dimethylcarbamoyl)carbamimidothioate
CID 173453179
dodecylsulfanylcarbamic acid
CID 88625409
butylsulfanylthiourea
CID 141412692
methyl N-butyl-N'-(dimethylcarbamoyl)-N-[[4-(trifluoromethyl)phenyl]sulfanylcarbamoyl]carbamimidate
CID 173453272
butylsulfanyl(propylsulfanyl)methanone
CID 101135926
3-(dimethylamino)propylsulfanylurea
CID 174340233

Frequently Asked Questions

What is the IUPAC name of methyl N-(butylsulfanylcarbamoyl)-N'-(dimethylcarbamoyl)carbamimidate?
The IUPAC name of methyl N-(butylsulfanylcarbamoyl)-N'-(dimethylcarbamoyl)carbamimidate (CID 173453378) is methyl N-(butylsulfanylcarbamoyl)-N'-(dimethylcarbamoyl)carbamimidate.
What is the SMILES notation for methyl N-(butylsulfanylcarbamoyl)-N'-(dimethylcarbamoyl)carbamimidate?
The canonical SMILES for methyl N-(butylsulfanylcarbamoyl)-N'-(dimethylcarbamoyl)carbamimidate is CCCCSNC(=O)NC(=NC(=O)N(C)C)OC.
What is the InChIKey of methyl N-(butylsulfanylcarbamoyl)-N'-(dimethylcarbamoyl)carbamimidate?
The InChIKey is OLUOEDNCJKJNCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N4O3S/c1-5-6-7-18-13-8(15)11-9(17-4)12-10(16)14(2)3/h5-7H2,1-4H3,(H2,11,12,13,15,16).
What are the key properties of methyl N-(butylsulfanylcarbamoyl)-N'-(dimethylcarbamoyl)carbamimidate?
methyl N-(butylsulfanylcarbamoyl)-N'-(dimethylcarbamoyl)carbamimidate has a molecular weight of 276.36 g/mol, XLogP of 1.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(butylsulfanylcarbamoyl)-N'-(dimethylcarbamoyl)carbamimidate is sourced from PubChem (CID 173453378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).