1,1-dimethyl-3-[2-(6-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)ethyl]urea

C13H18N4OS — CID 83114545

IUPAC1,1-dimethyl-3-[2-(6-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)ethyl]urea
SMILESCc1ccc2[nH]c(=S)n(CCNC(=O)N(C)C)c2c1
InChIInChI=1S/C13H18N4OS/c1-9-4-5-10-11(8-9)17(13(19)15-10)7-6-14-12(18)16(2)3/h4-5,8H,6-7H2,1-3H3,(H,14,18)(H,15,19)
InChIKeyGIUHBHGYFRPXIG-UHFFFAOYSA-N
MW278.38 g/mol
LogP2.28
Rot. Bonds3

About 1,1-dimethyl-3-[2-(6-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)ethyl]urea

1,1-dimethyl-3-[2-(6-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)ethyl]urea (PubChem CID 83114545) has the molecular formula C13H18N4OS and a molecular weight of 278.38 g/mol. Its IUPAC name is 1,1-dimethyl-3-[2-(6-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)ethyl]urea.

Molecular Properties

Compound Name1,1-dimethyl-3-[2-(6-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)ethyl]urea
PubChem CID83114545
Molecular FormulaC13H18N4OS
Molecular Weight278.38 g/mol
Exact Mass278.12
IUPAC Name1,1-dimethyl-3-[2-(6-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)ethyl]urea
SMILESCc1ccc2[nH]c(=S)n(CCNC(=O)N(C)C)c2c1
InChIInChI=1S/C13H18N4OS/c1-9-4-5-10-11(8-9)17(13(19)15-10)7-6-14-12(18)16(2)3/h4-5,8H,6-7H2,1-3H3,(H,14,18)(H,15,19)
InChIKeyGIUHBHGYFRPXIG-UHFFFAOYSA-N
XLogP2.28
TPSA53.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(6-fluoro-5-iodo-2-sulfanylidene-3H-benzimidazol-1-yl)ethyl]-1,1-dimethylurea
CID 83114856
3-[2-(5-methoxy-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)ethyl]-1,1-dimethylurea
CID 83115096
3-[2-(4-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)ethyl]-1,1-dimethylurea
CID 83114777
5-methyl-3-(5,5,5-trifluoropentyl)-1H-benzimidazole-2-thione
CID 115520864
5-methyl-3-(2-methylprop-2-enyl)-1H-benzimidazole-2-thione
CID 114617910
2-(6-cyano-2-sulfanylidene-3H-benzimidazol-1-yl)ethylurea
CID 104714624
N-ethyl-3-(5-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)propanamide
CID 113410810
5-methyl-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-benzimidazole-2-thione
CID 106419382
N,N-dimethyl-3-(2-sulfanylidene-3H-benzimidazol-1-yl)propanamide
CID 55206777
5-methyl-3-(2-prop-2-ynylsulfanylethyl)-1H-benzimidazole-2-thione
CID 106431411
1-[2-(dimethylcarbamoylamino)ethyl]-2-oxo-3H-benzimidazole-5-carboxylic acid
CID 83114218
3-[2-(2,2-difluoroethoxy)ethyl]-5-methyl-1H-benzimidazole-2-thione
CID 114126799

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-[2-(6-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)ethyl]urea?
The IUPAC name of 1,1-dimethyl-3-[2-(6-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)ethyl]urea (CID 83114545) is 1,1-dimethyl-3-[2-(6-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)ethyl]urea.
What is the SMILES notation for 1,1-dimethyl-3-[2-(6-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)ethyl]urea?
The canonical SMILES for 1,1-dimethyl-3-[2-(6-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)ethyl]urea is Cc1ccc2[nH]c(=S)n(CCNC(=O)N(C)C)c2c1.
What is the InChIKey of 1,1-dimethyl-3-[2-(6-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)ethyl]urea?
The InChIKey is GIUHBHGYFRPXIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4OS/c1-9-4-5-10-11(8-9)17(13(19)15-10)7-6-14-12(18)16(2)3/h4-5,8H,6-7H2,1-3H3,(H,14,18)(H,15,19).
What are the key properties of 1,1-dimethyl-3-[2-(6-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)ethyl]urea?
1,1-dimethyl-3-[2-(6-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)ethyl]urea has a molecular weight of 278.38 g/mol, XLogP of 2.28, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-[2-(6-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)ethyl]urea is sourced from PubChem (CID 83114545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).