1,3-diamino-1-benzyl-3-[(E)-2-(4-methylphenyl)sulfanylethenyl]urea

C17H20N4OS — CID 155330002

IUPAC1,3-diamino-1-benzyl-3-[(E)-2-(4-methylphenyl)sulfanylethenyl]urea
SMILESCc1ccc(S/C=C/N(N)C(=O)N(N)Cc2ccccc2)cc1
InChIInChI=1S/C17H20N4OS/c1-14-7-9-16(10-8-14)23-12-11-20(18)17(22)21(19)13-15-5-3-2-4-6-15/h2-12H,13,18-19H2,1H3/b12-11+
InChIKeySQUYWLUNHZVTTM-VAWYXSNFSA-N
MW328.44 g/mol
LogP3.23
Rot. Bonds5

About 1,3-diamino-1-benzyl-3-[(E)-2-(4-methylphenyl)sulfanylethenyl]urea

1,3-diamino-1-benzyl-3-[(E)-2-(4-methylphenyl)sulfanylethenyl]urea (PubChem CID 155330002) has the molecular formula C17H20N4OS and a molecular weight of 328.44 g/mol. Its IUPAC name is 1,3-diamino-1-benzyl-3-[(E)-2-(4-methylphenyl)sulfanylethenyl]urea.

Molecular Properties

Compound Name1,3-diamino-1-benzyl-3-[(E)-2-(4-methylphenyl)sulfanylethenyl]urea
PubChem CID155330002
Molecular FormulaC17H20N4OS
Molecular Weight328.44 g/mol
Exact Mass328.14
IUPAC Name1,3-diamino-1-benzyl-3-[(E)-2-(4-methylphenyl)sulfanylethenyl]urea
SMILESCc1ccc(S/C=C/N(N)C(=O)N(N)Cc2ccccc2)cc1
InChIInChI=1S/C17H20N4OS/c1-14-7-9-16(10-8-14)23-12-11-20(18)17(22)21(19)13-15-5-3-2-4-6-15/h2-12H,13,18-19H2,1H3/b12-11+
InChIKeySQUYWLUNHZVTTM-VAWYXSNFSA-N
XLogP3.23
TPSA75.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

amino-[(4-methylphenyl)methyl]carbamic acid
CID 68916072
amino(benzyl)carbamic acid
CID 18704089
amino(benzyl)carbamoperoxoic acid
CID 139935569
N,N-dibenzyl-2-(4-methylphenyl)sulfanylpropanamide
CID 3933523
benzyl(phenylmethoxycarbonyl)carbamic acid;N,N-dimethylmethanamine
CID 175696861
(2S)-N-benzyl-N-methyl-2-(4-methylphenyl)sulfanylpropanamide
CID 39074879
methyl N-benzyl-N-methoxycarbonylcarbamate
CID 23462472
1-methyl-4-[(E)-2-phenylethenyl]sulfanylbenzene
CID 6082395
benzyl N-amino-N-benzylcarbamate;hydrochloride
CID 172789622
3-(N-benzyl-4-methylanilino)prop-2-enal
CID 71326352
N-benzyl-N-[1-(4-methylphenyl)ethenyl]prop-2-enamide
CID 175521357
ethyl (E)-2-(dibenzylamino)-4-(4-methylphenyl)but-3-enoate
CID 135003986

Frequently Asked Questions

What is the IUPAC name of 1,3-diamino-1-benzyl-3-[(E)-2-(4-methylphenyl)sulfanylethenyl]urea?
The IUPAC name of 1,3-diamino-1-benzyl-3-[(E)-2-(4-methylphenyl)sulfanylethenyl]urea (CID 155330002) is 1,3-diamino-1-benzyl-3-[(E)-2-(4-methylphenyl)sulfanylethenyl]urea.
What is the SMILES notation for 1,3-diamino-1-benzyl-3-[(E)-2-(4-methylphenyl)sulfanylethenyl]urea?
The canonical SMILES for 1,3-diamino-1-benzyl-3-[(E)-2-(4-methylphenyl)sulfanylethenyl]urea is Cc1ccc(S/C=C/N(N)C(=O)N(N)Cc2ccccc2)cc1.
What is the InChIKey of 1,3-diamino-1-benzyl-3-[(E)-2-(4-methylphenyl)sulfanylethenyl]urea?
The InChIKey is SQUYWLUNHZVTTM-VAWYXSNFSA-N. The full InChI is InChI=1S/C17H20N4OS/c1-14-7-9-16(10-8-14)23-12-11-20(18)17(22)21(19)13-15-5-3-2-4-6-15/h2-12H,13,18-19H2,1H3/b12-11+.
What are the key properties of 1,3-diamino-1-benzyl-3-[(E)-2-(4-methylphenyl)sulfanylethenyl]urea?
1,3-diamino-1-benzyl-3-[(E)-2-(4-methylphenyl)sulfanylethenyl]urea has a molecular weight of 328.44 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diamino-1-benzyl-3-[(E)-2-(4-methylphenyl)sulfanylethenyl]urea is sourced from PubChem (CID 155330002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).