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

C23H21N7OS2 — CID 42598009

IUPAC1-(4-methylphenyl)-3-[[2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiourea
SMILESCc1ccc(NC(=S)NNC(=O)CSc2nnc(-c3ccncc3)n2-c2ccccc2)cc1
InChIInChI=1S/C23H21N7OS2/c1-16-7-9-18(10-8-16)25-22(32)28-26-20(31)15-33-23-29-27-21(17-11-13-24-14-12-17)30(23)19-5-3-2-4-6-19/h2-14H,15H2,1H3,(H,26,31)(H2,25,28,32)
InChIKeyBWIWFZHJEXLDSF-UHFFFAOYSA-N
MW475.60 g/mol
LogP3.75
Rot. Bonds6

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

1-(4-methylphenyl)-3-[[2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiourea (PubChem CID 42598009) has the molecular formula C23H21N7OS2 and a molecular weight of 475.60 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-[[2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiourea.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-[[2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiourea
PubChem CID42598009
Molecular FormulaC23H21N7OS2
Molecular Weight475.60 g/mol
Exact Mass475.12
IUPAC Name1-(4-methylphenyl)-3-[[2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiourea
SMILESCc1ccc(NC(=S)NNC(=O)CSc2nnc(-c3ccncc3)n2-c2ccccc2)cc1
InChIInChI=1S/C23H21N7OS2/c1-16-7-9-18(10-8-16)25-22(32)28-26-20(31)15-33-23-29-27-21(17-11-13-24-14-12-17)30(23)19-5-3-2-4-6-19/h2-14H,15H2,1H3,(H,26,31)(H2,25,28,32)
InChIKeyBWIWFZHJEXLDSF-UHFFFAOYSA-N
XLogP3.75
TPSA96.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.60
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[[2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-phenylthiourea
CID 3787736
2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 1156974
1-[[2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-(4-chlorophenyl)thiourea
CID 4233552
N-(4-iodophenyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 39918760
N-(4-methoxyphenyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1023251
N-(4-bromophenyl)-2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2040936
4-methyl-N'-[2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
CID 1142967
1-(4-bromophenyl)-3-[[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiourea
CID 71661031
2-[[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(pyridin-4-ylmethyl)acetamide
CID 42741666
2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylphenyl)acetamide
CID 1386766
2-[[4-(3-methoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 43812885
N-[4-[2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]acetamide
CID 10094162

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-3-[[2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiourea?
The IUPAC name of 1-(4-methylphenyl)-3-[[2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiourea (CID 42598009) is 1-(4-methylphenyl)-3-[[2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiourea.
What is the SMILES notation for 1-(4-methylphenyl)-3-[[2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiourea?
The canonical SMILES for 1-(4-methylphenyl)-3-[[2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiourea is Cc1ccc(NC(=S)NNC(=O)CSc2nnc(-c3ccncc3)n2-c2ccccc2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-3-[[2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiourea?
The InChIKey is BWIWFZHJEXLDSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N7OS2/c1-16-7-9-18(10-8-16)25-22(32)28-26-20(31)15-33-23-29-27-21(17-11-13-24-14-12-17)30(23)19-5-3-2-4-6-19/h2-14H,15H2,1H3,(H,26,31)(H2,25,28,32).
What are the key properties of 1-(4-methylphenyl)-3-[[2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiourea?
1-(4-methylphenyl)-3-[[2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiourea has a molecular weight of 475.60 g/mol, XLogP of 3.75, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3-[[2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiourea is sourced from PubChem (CID 42598009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).