1-[(4-thiomorpholin-4-ylphenyl)methyl]-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea

C20H23N7OS — CID 55799522

IUPAC1-[(4-thiomorpholin-4-ylphenyl)methyl]-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea
SMILESO=C(NCc1ccc(N2CCSCC2)cc1)NCc1cccnc1-n1cncn1
InChIInChI=1S/C20H23N7OS/c28-20(24-13-17-2-1-7-22-19(17)27-15-21-14-25-27)23-12-16-3-5-18(6-4-16)26-8-10-29-11-9-26/h1-7,14-15H,8-13H2,(H2,23,24,28)
InChIKeyYBGCSIPJGRTVAL-UHFFFAOYSA-N
MW409.52 g/mol
LogP2.21
Rot. Bonds6

About 1-[(4-thiomorpholin-4-ylphenyl)methyl]-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea

1-[(4-thiomorpholin-4-ylphenyl)methyl]-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea (PubChem CID 55799522) has the molecular formula C20H23N7OS and a molecular weight of 409.52 g/mol. Its IUPAC name is 1-[(4-thiomorpholin-4-ylphenyl)methyl]-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea.

Molecular Properties

Compound Name1-[(4-thiomorpholin-4-ylphenyl)methyl]-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea
PubChem CID55799522
Molecular FormulaC20H23N7OS
Molecular Weight409.52 g/mol
Exact Mass409.17
IUPAC Name1-[(4-thiomorpholin-4-ylphenyl)methyl]-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea
SMILESO=C(NCc1ccc(N2CCSCC2)cc1)NCc1cccnc1-n1cncn1
InChIInChI=1S/C20H23N7OS/c28-20(24-13-17-2-1-7-22-19(17)27-15-21-14-25-27)23-12-16-3-5-18(6-4-16)26-8-10-29-11-9-26/h1-7,14-15H,8-13H2,(H2,23,24,28)
InChIKeyYBGCSIPJGRTVAL-UHFFFAOYSA-N
XLogP2.21
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.52
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze 1-[(4-thiomorpholin-4-ylphenyl)methyl]-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2S)-3-methylbutan-2-yl]-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea
CID 94027698
1-[(2,5-dimethoxyphenyl)methyl]-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea
CID 55747504
1-[4-(4-hydroxyphenyl)butan-2-yl]-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea
CID 55793387
1-[2-(4-methoxyphenoxy)ethyl]-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea
CID 55744071
3-phenyl-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]pyrrolidine-1-carboxamide
CID 56822123
1-(1,3-benzodioxol-5-yl)-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea
CID 47034646
1-(2-cyclopentylsulfanylphenyl)-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea
CID 55701789
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea
CID 51115568
1-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea
CID 55702002
2-(1,2,4-triazol-1-yl)-N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]pyridine-4-carboxamide
CID 51091803
(4-thiomorpholin-4-ylphenyl)methylcarbamic acid
CID 66632617
N-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]pyrazolidine-3-carboxamide
CID 75267831

Frequently Asked Questions

What is the IUPAC name of 1-[(4-thiomorpholin-4-ylphenyl)methyl]-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea?
The IUPAC name of 1-[(4-thiomorpholin-4-ylphenyl)methyl]-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea (CID 55799522) is 1-[(4-thiomorpholin-4-ylphenyl)methyl]-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea.
What is the SMILES notation for 1-[(4-thiomorpholin-4-ylphenyl)methyl]-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea?
The canonical SMILES for 1-[(4-thiomorpholin-4-ylphenyl)methyl]-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea is O=C(NCc1ccc(N2CCSCC2)cc1)NCc1cccnc1-n1cncn1.
What is the InChIKey of 1-[(4-thiomorpholin-4-ylphenyl)methyl]-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea?
The InChIKey is YBGCSIPJGRTVAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7OS/c28-20(24-13-17-2-1-7-22-19(17)27-15-21-14-25-27)23-12-16-3-5-18(6-4-16)26-8-10-29-11-9-26/h1-7,14-15H,8-13H2,(H2,23,24,28).
What are the key properties of 1-[(4-thiomorpholin-4-ylphenyl)methyl]-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea?
1-[(4-thiomorpholin-4-ylphenyl)methyl]-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea has a molecular weight of 409.52 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-thiomorpholin-4-ylphenyl)methyl]-3-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]urea is sourced from PubChem (CID 55799522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).