1-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]-3-butylurea

C15H22BrN3O2S — CID 2489395

IUPAC1-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]-3-butylurea
SMILESCCCCNC(=O)NNC(=O)CSc1cc(C)c(Br)cc1C
InChIInChI=1S/C15H22BrN3O2S/c1-4-5-6-17-15(21)19-18-14(20)9-22-13-8-10(2)12(16)7-11(13)3/h7-8H,4-6,9H2,1-3H3,(H,18,20)(H2,17,19,21)
InChIKeyOUCMISDYBKLKBX-UHFFFAOYSA-N
MW388.33 g/mol
LogP3.29
Rot. Bonds6

About 1-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]-3-butylurea

1-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]-3-butylurea (PubChem CID 2489395) has the molecular formula C15H22BrN3O2S and a molecular weight of 388.33 g/mol. Its IUPAC name is 1-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]-3-butylurea.

Molecular Properties

Compound Name1-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]-3-butylurea
PubChem CID2489395
Molecular FormulaC15H22BrN3O2S
Molecular Weight388.33 g/mol
Exact Mass387.06
IUPAC Name1-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]-3-butylurea
SMILESCCCCNC(=O)NNC(=O)CSc1cc(C)c(Br)cc1C
InChIInChI=1S/C15H22BrN3O2S/c1-4-5-6-17-15(21)19-18-14(20)9-22-13-8-10(2)12(16)7-11(13)3/h7-8H,4-6,9H2,1-3H3,(H,18,20)(H2,17,19,21)
InChIKeyOUCMISDYBKLKBX-UHFFFAOYSA-N
XLogP3.29
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.33
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]-3-butylurea?
The IUPAC name of 1-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]-3-butylurea (CID 2489395) is 1-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]-3-butylurea.
What is the SMILES notation for 1-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]-3-butylurea?
The canonical SMILES for 1-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]-3-butylurea is CCCCNC(=O)NNC(=O)CSc1cc(C)c(Br)cc1C.
What is the InChIKey of 1-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]-3-butylurea?
The InChIKey is OUCMISDYBKLKBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrN3O2S/c1-4-5-6-17-15(21)19-18-14(20)9-22-13-8-10(2)12(16)7-11(13)3/h7-8H,4-6,9H2,1-3H3,(H,18,20)(H2,17,19,21).
What are the key properties of 1-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]-3-butylurea?
1-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]-3-butylurea has a molecular weight of 388.33 g/mol, XLogP of 3.29, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]-3-butylurea is sourced from PubChem (CID 2489395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).