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

C17H24BrN3OS2 — CID 2373671

IUPAC1-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]-3-cyclohexylthiourea
SMILESCc1cc(SCC(=O)NNC(=S)NC2CCCCC2)c(C)cc1Br
InChIInChI=1S/C17H24BrN3OS2/c1-11-9-15(12(2)8-14(11)18)24-10-16(22)20-21-17(23)19-13-6-4-3-5-7-13/h8-9,13H,3-7,10H2,1-2H3,(H,20,22)(H2,19,21,23)
InChIKeyGUNOCNHSGMKCQH-UHFFFAOYSA-N
MW430.44 g/mol
LogP3.99
Rot. Bonds4

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

1-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]-3-cyclohexylthiourea (PubChem CID 2373671) has the molecular formula C17H24BrN3OS2 and a molecular weight of 430.44 g/mol. Its IUPAC name is 1-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]-3-cyclohexylthiourea.

Molecular Properties

Compound Name1-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]-3-cyclohexylthiourea
PubChem CID2373671
Molecular FormulaC17H24BrN3OS2
Molecular Weight430.44 g/mol
Exact Mass429.05
IUPAC Name1-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]-3-cyclohexylthiourea
SMILESCc1cc(SCC(=O)NNC(=S)NC2CCCCC2)c(C)cc1Br
InChIInChI=1S/C17H24BrN3OS2/c1-11-9-15(12(2)8-14(11)18)24-10-16(22)20-21-17(23)19-13-6-4-3-5-7-13/h8-9,13H,3-7,10H2,1-2H3,(H,20,22)(H2,19,21,23)
InChIKeyGUNOCNHSGMKCQH-UHFFFAOYSA-N
XLogP3.99
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.44
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', '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-cyclohexylthiourea?
The IUPAC name of 1-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]-3-cyclohexylthiourea (CID 2373671) is 1-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]-3-cyclohexylthiourea.
What is the SMILES notation for 1-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]-3-cyclohexylthiourea?
The canonical SMILES for 1-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]-3-cyclohexylthiourea is Cc1cc(SCC(=O)NNC(=S)NC2CCCCC2)c(C)cc1Br.
What is the InChIKey of 1-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]-3-cyclohexylthiourea?
The InChIKey is GUNOCNHSGMKCQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrN3OS2/c1-11-9-15(12(2)8-14(11)18)24-10-16(22)20-21-17(23)19-13-6-4-3-5-7-13/h8-9,13H,3-7,10H2,1-2H3,(H,20,22)(H2,19,21,23).
What are the key properties of 1-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]-3-cyclohexylthiourea?
1-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]-3-cyclohexylthiourea has a molecular weight of 430.44 g/mol, XLogP of 3.99, 4 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-cyclohexylthiourea is sourced from PubChem (CID 2373671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).