1-methyl-3-(2-phenylsulfanylethyl)-1-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]thiourea

C20H23N5S2 — CID 9098369

IUPAC1-methyl-3-(2-phenylsulfanylethyl)-1-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]thiourea
SMILESC[C@H](c1ccc(-n2cncn2)cc1)N(C)C(=S)NCCSc1ccccc1
InChIInChI=1S/C20H23N5S2/c1-16(17-8-10-18(11-9-17)25-15-21-14-23-25)24(2)20(26)22-12-13-27-19-6-4-3-5-7-19/h3-11,14-16H,12-13H2,1-2H3,(H,22,26)/t16-/m1/s1
InChIKeyDNHXMFZENORPHS-MRXNPFEDSA-N
MW397.57 g/mol
LogP3.93
Rot. Bonds7

About 1-methyl-3-(2-phenylsulfanylethyl)-1-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]thiourea

1-methyl-3-(2-phenylsulfanylethyl)-1-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]thiourea (PubChem CID 9098369) has the molecular formula C20H23N5S2 and a molecular weight of 397.57 g/mol. Its IUPAC name is 1-methyl-3-(2-phenylsulfanylethyl)-1-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]thiourea.

Molecular Properties

Compound Name1-methyl-3-(2-phenylsulfanylethyl)-1-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]thiourea
PubChem CID9098369
Molecular FormulaC20H23N5S2
Molecular Weight397.57 g/mol
Exact Mass397.14
IUPAC Name1-methyl-3-(2-phenylsulfanylethyl)-1-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]thiourea
SMILESC[C@H](c1ccc(-n2cncn2)cc1)N(C)C(=S)NCCSc1ccccc1
InChIInChI=1S/C20H23N5S2/c1-16(17-8-10-18(11-9-17)25-15-21-14-23-25)24(2)20(26)22-12-13-27-19-6-4-3-5-7-19/h3-11,14-16H,12-13H2,1-2H3,(H,22,26)/t16-/m1/s1
InChIKeyDNHXMFZENORPHS-MRXNPFEDSA-N
XLogP3.93
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.57
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

dimethyl-[3-[[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]carbamothioyl]amino]propyl]azanium
CID 9098357
1-methyl-3-(2-phenylsulfanylethyl)-1-[(1R)-1-(4-sulfamoylphenyl)ethyl]thiourea
CID 9283811
2-methyl-1-(2-phenylsulfanylethyl)-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
CID 111373121
3-[[dimethyl(phenyl)silyl]methyl]-1-methyl-1-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea
CID 124852726
N-methyl-4-oxo-4-phenyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]butanamide
CID 9471078
3-[(2S)-1-methoxypropan-2-yl]-1-methyl-1-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]urea
CID 94173481
N-(3-phenylsulfanylpropyl)-4-(1,2,4-triazol-1-yl)benzamide
CID 27163926
N-methyl-4-phenoxy-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 55383558
4-acetamido-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]butanamide
CID 94174421
2-(2-chlorophenyl)-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 9471057
1-[[methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]methyl]-4-phenyltetrazole-5-thione
CID 9284918
N-methyl-2-(1-phenylpyrazol-4-yl)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 51335766

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(2-phenylsulfanylethyl)-1-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]thiourea?
The IUPAC name of 1-methyl-3-(2-phenylsulfanylethyl)-1-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]thiourea (CID 9098369) is 1-methyl-3-(2-phenylsulfanylethyl)-1-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]thiourea.
What is the SMILES notation for 1-methyl-3-(2-phenylsulfanylethyl)-1-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]thiourea?
The canonical SMILES for 1-methyl-3-(2-phenylsulfanylethyl)-1-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]thiourea is C[C@H](c1ccc(-n2cncn2)cc1)N(C)C(=S)NCCSc1ccccc1.
What is the InChIKey of 1-methyl-3-(2-phenylsulfanylethyl)-1-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]thiourea?
The InChIKey is DNHXMFZENORPHS-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H23N5S2/c1-16(17-8-10-18(11-9-17)25-15-21-14-23-25)24(2)20(26)22-12-13-27-19-6-4-3-5-7-19/h3-11,14-16H,12-13H2,1-2H3,(H,22,26)/t16-/m1/s1.
What are the key properties of 1-methyl-3-(2-phenylsulfanylethyl)-1-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]thiourea?
1-methyl-3-(2-phenylsulfanylethyl)-1-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]thiourea has a molecular weight of 397.57 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(2-phenylsulfanylethyl)-1-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]thiourea is sourced from PubChem (CID 9098369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).