1-butyl-3,3-dimethyl-1-sulfanylurea

C7H16N2OS — CID 88793724

IUPAC1-butyl-3,3-dimethyl-1-sulfanylurea
SMILESCCCCN(S)C(=O)N(C)C
InChIInChI=1S/C7H16N2OS/c1-4-5-6-9(11)7(10)8(2)3/h11H,4-6H2,1-3H3
InChIKeyZKSMJNCBJBJNTF-UHFFFAOYSA-N
MW176.28 g/mol
LogP1.61
Rot. Bonds3

About 1-butyl-3,3-dimethyl-1-sulfanylurea

1-butyl-3,3-dimethyl-1-sulfanylurea (PubChem CID 88793724) has the molecular formula C7H16N2OS and a molecular weight of 176.28 g/mol. Its IUPAC name is 1-butyl-3,3-dimethyl-1-sulfanylurea.

Molecular Properties

Compound Name1-butyl-3,3-dimethyl-1-sulfanylurea
PubChem CID88793724
Molecular FormulaC7H16N2OS
Molecular Weight176.28 g/mol
Exact Mass176.10
IUPAC Name1-butyl-3,3-dimethyl-1-sulfanylurea
SMILESCCCCN(S)C(=O)N(C)C
InChIInChI=1S/C7H16N2OS/c1-4-5-6-9(11)7(10)8(2)3/h11H,4-6H2,1-3H3
InChIKeyZKSMJNCBJBJNTF-UHFFFAOYSA-N
XLogP1.61
TPSA23.55 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.28
LogP ≤ 51.61
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

1,1-dibutyl-3-methyl-3-sulfanylurea
CID 88793941
1-butyl-1-(chloromethyl)-3,3-dimethylurea
CID 21398164
1,1-dimethyl-3,3-dioctylurea
CID 139841323
hexyl(sulfanyl)carbamic acid
CID 175548234
2-[butyl(2-hydroxyethyl)amino]-N,N-dimethylacetamide
CID 60689153
N-butyl-N-methylacetamide;ethane
CID 142088805
1-dodecyl-1-sulfanylurea
CID 57291186
1-butyl-1-sulfanylthiourea
CID 174995959
N-butyl-N-methyl-2-oxopropanamide;ethane
CID 142836775
N,N-dibutylbutan-1-amine;propanoic acid
CID 173098736
N,N-dibutylbutan-1-amine;hydrogen peroxide
CID 87070191
1,1,3-trimethyl-3-sulfanylurea
CID 88793669

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3,3-dimethyl-1-sulfanylurea?
The IUPAC name of 1-butyl-3,3-dimethyl-1-sulfanylurea (CID 88793724) is 1-butyl-3,3-dimethyl-1-sulfanylurea.
What is the SMILES notation for 1-butyl-3,3-dimethyl-1-sulfanylurea?
The canonical SMILES for 1-butyl-3,3-dimethyl-1-sulfanylurea is CCCCN(S)C(=O)N(C)C.
What is the InChIKey of 1-butyl-3,3-dimethyl-1-sulfanylurea?
The InChIKey is ZKSMJNCBJBJNTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N2OS/c1-4-5-6-9(11)7(10)8(2)3/h11H,4-6H2,1-3H3.
What are the key properties of 1-butyl-3,3-dimethyl-1-sulfanylurea?
1-butyl-3,3-dimethyl-1-sulfanylurea has a molecular weight of 176.28 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3,3-dimethyl-1-sulfanylurea is sourced from PubChem (CID 88793724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).