1-(4-bromophenyl)-3-[[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiourea

C18H17BrN6OS2 — CID 71661031

IUPAC1-(4-bromophenyl)-3-[[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiourea
SMILESCc1nnc(SCC(=O)NNC(=S)Nc2ccc(Br)cc2)n1-c1ccccc1
InChIInChI=1S/C18H17BrN6OS2/c1-12-21-24-18(25(12)15-5-3-2-4-6-15)28-11-16(26)22-23-17(27)20-14-9-7-13(19)8-10-14/h2-10H,11H2,1H3,(H,22,26)(H2,20,23,27)
InChIKeyWXBFGNWEFIPTJB-UHFFFAOYSA-N
MW477.41 g/mol
LogP3.45
Rot. Bonds5

About 1-(4-bromophenyl)-3-[[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiourea

1-(4-bromophenyl)-3-[[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiourea (PubChem CID 71661031) has the molecular formula C18H17BrN6OS2 and a molecular weight of 477.41 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-[[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiourea.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-[[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiourea
PubChem CID71661031
Molecular FormulaC18H17BrN6OS2
Molecular Weight477.41 g/mol
Exact Mass476.01
IUPAC Name1-(4-bromophenyl)-3-[[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiourea
SMILESCc1nnc(SCC(=O)NNC(=S)Nc2ccc(Br)cc2)n1-c1ccccc1
InChIInChI=1S/C18H17BrN6OS2/c1-12-21-24-18(25(12)15-5-3-2-4-6-15)28-11-16(26)22-23-17(27)20-14-9-7-13(19)8-10-14/h2-10H,11H2,1H3,(H,22,26)(H2,20,23,27)
InChIKeyWXBFGNWEFIPTJB-UHFFFAOYSA-N
XLogP3.45
TPSA83.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.41
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

1-(4-bromophenyl)-3-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiourea
CID 53242275
2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide
CID 788503
1-[[2-[(5-anilino-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-phenylthiourea
CID 35581096
1-(4-methylphenyl)-3-[[2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiourea
CID 42598009
N-(3-bromophenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4305561
1-[[2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-phenylthiourea
CID 3787736
N-(3-methylphenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2164502
N-(4-bromophenyl)-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2040936
2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-naphthalen-2-ylacetamide
CID 4517056
2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(tetrazol-1-yl)phenyl]acetamide
CID 9361371
1-[[2-[[4-(4-bromophenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-(4-nitrophenyl)thiourea
CID 46700861
N-(4-bromophenyl)-2-[[4-(4-ethoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1005799

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-[[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiourea?
The IUPAC name of 1-(4-bromophenyl)-3-[[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiourea (CID 71661031) is 1-(4-bromophenyl)-3-[[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiourea.
What is the SMILES notation for 1-(4-bromophenyl)-3-[[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiourea?
The canonical SMILES for 1-(4-bromophenyl)-3-[[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiourea is Cc1nnc(SCC(=O)NNC(=S)Nc2ccc(Br)cc2)n1-c1ccccc1.
What is the InChIKey of 1-(4-bromophenyl)-3-[[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiourea?
The InChIKey is WXBFGNWEFIPTJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN6OS2/c1-12-21-24-18(25(12)15-5-3-2-4-6-15)28-11-16(26)22-23-17(27)20-14-9-7-13(19)8-10-14/h2-10H,11H2,1H3,(H,22,26)(H2,20,23,27).
What are the key properties of 1-(4-bromophenyl)-3-[[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiourea?
1-(4-bromophenyl)-3-[[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiourea has a molecular weight of 477.41 g/mol, XLogP of 3.45, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-[[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiourea is sourced from PubChem (CID 71661031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).