1-methyl-1-(2-phenylethylsulfanyl)-3-[(Z)-1-pyridin-2-ylethylideneamino]urea

C17H20N4OS — CID 20845582

IUPAC1-methyl-1-(2-phenylethylsulfanyl)-3-[(Z)-1-pyridin-2-ylethylideneamino]urea
SMILESC/C(=N/NC(=O)N(C)SCCc1ccccc1)c1ccccn1
InChIInChI=1S/C17H20N4OS/c1-14(16-10-6-7-12-18-16)19-20-17(22)21(2)23-13-11-15-8-4-3-5-9-15/h3-10,12H,11,13H2,1-2H3,(H,20,22)/b19-14-
InChIKeyYXZLMWNNVYPQBZ-RGEXLXHISA-N
MW328.44 g/mol
LogP3.34
Rot. Bonds6

About 1-methyl-1-(2-phenylethylsulfanyl)-3-[(Z)-1-pyridin-2-ylethylideneamino]urea

1-methyl-1-(2-phenylethylsulfanyl)-3-[(Z)-1-pyridin-2-ylethylideneamino]urea (PubChem CID 20845582) has the molecular formula C17H20N4OS and a molecular weight of 328.44 g/mol. Its IUPAC name is 1-methyl-1-(2-phenylethylsulfanyl)-3-[(Z)-1-pyridin-2-ylethylideneamino]urea.

Molecular Properties

Compound Name1-methyl-1-(2-phenylethylsulfanyl)-3-[(Z)-1-pyridin-2-ylethylideneamino]urea
PubChem CID20845582
Molecular FormulaC17H20N4OS
Molecular Weight328.44 g/mol
Exact Mass328.14
IUPAC Name1-methyl-1-(2-phenylethylsulfanyl)-3-[(Z)-1-pyridin-2-ylethylideneamino]urea
SMILESC/C(=N/NC(=O)N(C)SCCc1ccccc1)c1ccccn1
InChIInChI=1S/C17H20N4OS/c1-14(16-10-6-7-12-18-16)19-20-17(22)21(2)23-13-11-15-8-4-3-5-9-15/h3-10,12H,11,13H2,1-2H3,(H,20,22)/b19-14-
InChIKeyYXZLMWNNVYPQBZ-RGEXLXHISA-N
XLogP3.34
TPSA57.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-(2-phenylethylsulfanyl)-3-[(Z)-1-pyridin-2-ylethylideneamino]urea?
The IUPAC name of 1-methyl-1-(2-phenylethylsulfanyl)-3-[(Z)-1-pyridin-2-ylethylideneamino]urea (CID 20845582) is 1-methyl-1-(2-phenylethylsulfanyl)-3-[(Z)-1-pyridin-2-ylethylideneamino]urea.
What is the SMILES notation for 1-methyl-1-(2-phenylethylsulfanyl)-3-[(Z)-1-pyridin-2-ylethylideneamino]urea?
The canonical SMILES for 1-methyl-1-(2-phenylethylsulfanyl)-3-[(Z)-1-pyridin-2-ylethylideneamino]urea is C/C(=N/NC(=O)N(C)SCCc1ccccc1)c1ccccn1.
What is the InChIKey of 1-methyl-1-(2-phenylethylsulfanyl)-3-[(Z)-1-pyridin-2-ylethylideneamino]urea?
The InChIKey is YXZLMWNNVYPQBZ-RGEXLXHISA-N. The full InChI is InChI=1S/C17H20N4OS/c1-14(16-10-6-7-12-18-16)19-20-17(22)21(2)23-13-11-15-8-4-3-5-9-15/h3-10,12H,11,13H2,1-2H3,(H,20,22)/b19-14-.
What are the key properties of 1-methyl-1-(2-phenylethylsulfanyl)-3-[(Z)-1-pyridin-2-ylethylideneamino]urea?
1-methyl-1-(2-phenylethylsulfanyl)-3-[(Z)-1-pyridin-2-ylethylideneamino]urea has a molecular weight of 328.44 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-(2-phenylethylsulfanyl)-3-[(Z)-1-pyridin-2-ylethylideneamino]urea is sourced from PubChem (CID 20845582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).