1,1-dibutyl-3-methyl-3-sulfanylurea

C10H22N2OS — CID 88793941

IUPAC1,1-dibutyl-3-methyl-3-sulfanylurea
SMILESCCCCN(CCCC)C(=O)N(C)S
InChIInChI=1S/C10H22N2OS/c1-4-6-8-12(9-7-5-2)10(13)11(3)14/h14H,4-9H2,1-3H3
InChIKeyMBGKCDKBQDGWIZ-UHFFFAOYSA-N
MW218.37 g/mol
LogP2.79
Rot. Bonds6

About 1,1-dibutyl-3-methyl-3-sulfanylurea

1,1-dibutyl-3-methyl-3-sulfanylurea (PubChem CID 88793941) has the molecular formula C10H22N2OS and a molecular weight of 218.37 g/mol. Its IUPAC name is 1,1-dibutyl-3-methyl-3-sulfanylurea.

Molecular Properties

Compound Name1,1-dibutyl-3-methyl-3-sulfanylurea
PubChem CID88793941
Molecular FormulaC10H22N2OS
Molecular Weight218.37 g/mol
Exact Mass218.15
IUPAC Name1,1-dibutyl-3-methyl-3-sulfanylurea
SMILESCCCCN(CCCC)C(=O)N(C)S
InChIInChI=1S/C10H22N2OS/c1-4-6-8-12(9-7-5-2)10(13)11(3)14/h14H,4-9H2,1-3H3
InChIKeyMBGKCDKBQDGWIZ-UHFFFAOYSA-N
XLogP2.79
TPSA23.55 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.37
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-butyl-3,3-dimethyl-1-sulfanylurea
CID 88793724
1-(dioctylcarbamoyl)-1-methyl-3,3-dioctylurea
CID 142318742
1,1-dimethyl-3,3-dioctylurea
CID 139841323
1-butyl-1-(chloromethyl)-3,3-dimethylurea
CID 21398164
2-[(2-amino-2-oxoethyl)-(dibutylcarbamoyl)amino]acetic acid
CID 107437530
2-[[butyl(ethyl)carbamoyl]-(carboxymethyl)amino]acetic acid
CID 55247073
N,N-dibutylcarbamoyl chloride;hydrochloride
CID 141018315
calcium;N,N-dibutylcarbamothioate;carbamothioate
CID 118002498
potassium;carbamothioic S-acid;dibutylcarbamothioic S-acid;hydride
CID 173323063
N-butyl-N-heptylacetamide
CID 91713167
di(undecyl)carbamothioic S-acid
CID 87619632
butyl(hydroxymethyl)carbamic acid
CID 175092275

Frequently Asked Questions

What is the IUPAC name of 1,1-dibutyl-3-methyl-3-sulfanylurea?
The IUPAC name of 1,1-dibutyl-3-methyl-3-sulfanylurea (CID 88793941) is 1,1-dibutyl-3-methyl-3-sulfanylurea.
What is the SMILES notation for 1,1-dibutyl-3-methyl-3-sulfanylurea?
The canonical SMILES for 1,1-dibutyl-3-methyl-3-sulfanylurea is CCCCN(CCCC)C(=O)N(C)S.
What is the InChIKey of 1,1-dibutyl-3-methyl-3-sulfanylurea?
The InChIKey is MBGKCDKBQDGWIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22N2OS/c1-4-6-8-12(9-7-5-2)10(13)11(3)14/h14H,4-9H2,1-3H3.
What are the key properties of 1,1-dibutyl-3-methyl-3-sulfanylurea?
1,1-dibutyl-3-methyl-3-sulfanylurea has a molecular weight of 218.37 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dibutyl-3-methyl-3-sulfanylurea is sourced from PubChem (CID 88793941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).