1-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]-3-[5-(dimethylsulfamoyl)-2-methylphenyl]thiourea

C20H25BrN4O3S3 — CID 5009471

IUPAC1-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]-3-[5-(dimethylsulfamoyl)-2-methylphenyl]thiourea
SMILESCc1cc(SCC(=O)NNC(=S)Nc2cc(S(=O)(=O)N(C)C)ccc2C)c(C)cc1Br
InChIInChI=1S/C20H25BrN4O3S3/c1-12-6-7-15(31(27,28)25(4)5)10-17(12)22-20(29)24-23-19(26)11-30-18-9-13(2)16(21)8-14(18)3/h6-10H,11H2,1-5H3,(H,23,26)(H2,22,24,29)
InChIKeyMRRAZJBHJSNHJD-UHFFFAOYSA-N
MW545.55 g/mol
LogP3.73
Rot. Bonds6

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

1-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]-3-[5-(dimethylsulfamoyl)-2-methylphenyl]thiourea (PubChem CID 5009471) has the molecular formula C20H25BrN4O3S3 and a molecular weight of 545.55 g/mol. Its IUPAC name is 1-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]-3-[5-(dimethylsulfamoyl)-2-methylphenyl]thiourea.

Molecular Properties

Compound Name1-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]-3-[5-(dimethylsulfamoyl)-2-methylphenyl]thiourea
PubChem CID5009471
Molecular FormulaC20H25BrN4O3S3
Molecular Weight545.55 g/mol
Exact Mass544.03
IUPAC Name1-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]-3-[5-(dimethylsulfamoyl)-2-methylphenyl]thiourea
SMILESCc1cc(SCC(=O)NNC(=S)Nc2cc(S(=O)(=O)N(C)C)ccc2C)c(C)cc1Br
InChIInChI=1S/C20H25BrN4O3S3/c1-12-6-7-15(31(27,28)25(4)5)10-17(12)22-20(29)24-23-19(26)11-30-18-9-13(2)16(21)8-14(18)3/h6-10H,11H2,1-5H3,(H,23,26)(H2,22,24,29)
InChIKeyMRRAZJBHJSNHJD-UHFFFAOYSA-N
XLogP3.73
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.55
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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Related Compounds

N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-(2,3,4,5,6-pentafluorophenyl)sulfanylacetamide
CID 39951741
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CID 3562315
2-[[5-[2-[5-(dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[5-(dimethylsulfamoyl)-2-methylphenyl]acetamide
CID 4243618
1-(2,5-dimethylphenyl)-3-[[2-(4-methylphenyl)sulfanylacetyl]amino]thiourea
CID 8682794
N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 7785128
3-[[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]carbamoyl]-N,N,4-trimethylbenzenesulfonamide
CID 22108686
N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 8899935
1-[5-(dimethylsulfamoyl)-2-methylphenyl]-3-octan-2-ylthiourea
CID 3255634
N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-phenylacetamide
CID 7689071
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(1H-pyrazol-5-yl)acetamide
CID 47388358
N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-(prop-2-enylamino)acetamide
CID 78908238
(2S)-2-chloro-N-[5-(dimethylsulfamoyl)-2-methylphenyl]propanamide
CID 7063279

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]-3-[5-(dimethylsulfamoyl)-2-methylphenyl]thiourea?
The IUPAC name of 1-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]-3-[5-(dimethylsulfamoyl)-2-methylphenyl]thiourea (CID 5009471) is 1-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]-3-[5-(dimethylsulfamoyl)-2-methylphenyl]thiourea.
What is the SMILES notation for 1-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]-3-[5-(dimethylsulfamoyl)-2-methylphenyl]thiourea?
The canonical SMILES for 1-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]-3-[5-(dimethylsulfamoyl)-2-methylphenyl]thiourea is Cc1cc(SCC(=O)NNC(=S)Nc2cc(S(=O)(=O)N(C)C)ccc2C)c(C)cc1Br.
What is the InChIKey of 1-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]-3-[5-(dimethylsulfamoyl)-2-methylphenyl]thiourea?
The InChIKey is MRRAZJBHJSNHJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrN4O3S3/c1-12-6-7-15(31(27,28)25(4)5)10-17(12)22-20(29)24-23-19(26)11-30-18-9-13(2)16(21)8-14(18)3/h6-10H,11H2,1-5H3,(H,23,26)(H2,22,24,29).
What are the key properties of 1-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]-3-[5-(dimethylsulfamoyl)-2-methylphenyl]thiourea?
1-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]-3-[5-(dimethylsulfamoyl)-2-methylphenyl]thiourea has a molecular weight of 545.55 g/mol, XLogP of 3.73, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]-3-[5-(dimethylsulfamoyl)-2-methylphenyl]thiourea is sourced from PubChem (CID 5009471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).