1-(3-carbamimidoylanilino)-1-[(3-methylphenyl)methyl]-3-[4-(2-methylsulfonylphenyl)phenyl]urea

C29H29N5O3S — CID 10301912

IUPAC1-(3-carbamimidoylanilino)-1-[(3-methylphenyl)methyl]-3-[4-(2-methylsulfonylphenyl)phenyl]urea
SMILES[H]/N=C(\N)c1cccc(NN(Cc2cccc(C)c2)C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2)c1
InChIInChI=1S/C29H29N5O3S/c1-20-7-5-8-21(17-20)19-34(33-25-10-6-9-23(18-25)28(30)31)29(35)32-24-15-13-22(14-16-24)26-11-3-4-12-27(26)38(2,36)37/h3-18,33H,19H2,1-2H3,(H3,30,31)(H,32,35)
InChIKeyAJOOCPSCKALVEU-UHFFFAOYSA-N
MW527.65 g/mol
LogP5.41
Rot. Bonds8

About 1-(3-carbamimidoylanilino)-1-[(3-methylphenyl)methyl]-3-[4-(2-methylsulfonylphenyl)phenyl]urea

1-(3-carbamimidoylanilino)-1-[(3-methylphenyl)methyl]-3-[4-(2-methylsulfonylphenyl)phenyl]urea (PubChem CID 10301912) has the molecular formula C29H29N5O3S and a molecular weight of 527.65 g/mol. Its IUPAC name is 1-(3-carbamimidoylanilino)-1-[(3-methylphenyl)methyl]-3-[4-(2-methylsulfonylphenyl)phenyl]urea.

Molecular Properties

Compound Name1-(3-carbamimidoylanilino)-1-[(3-methylphenyl)methyl]-3-[4-(2-methylsulfonylphenyl)phenyl]urea
PubChem CID10301912
Molecular FormulaC29H29N5O3S
Molecular Weight527.65 g/mol
Exact Mass527.20
IUPAC Name1-(3-carbamimidoylanilino)-1-[(3-methylphenyl)methyl]-3-[4-(2-methylsulfonylphenyl)phenyl]urea
SMILES[H]/N=C(\N)c1cccc(NN(Cc2cccc(C)c2)C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2)c1
InChIInChI=1S/C29H29N5O3S/c1-20-7-5-8-21(17-20)19-34(33-25-10-6-9-23(18-25)28(30)31)29(35)32-24-15-13-22(14-16-24)26-11-3-4-12-27(26)38(2,36)37/h3-18,33H,19H2,1-2H3,(H3,30,31)(H,32,35)
InChIKeyAJOOCPSCKALVEU-UHFFFAOYSA-N
XLogP5.41
TPSA128.38 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.65
LogP ≤ 55.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(3-carbamimidoylanilino)-N-[4-(2-methylsulfonylphenyl)phenyl]-3-phenylpropanamide
CID 154082295
2-methylpropyl (NZ)-N-[amino-[3-[2-benzyl-2-[[4-(2-methylsulfonylphenyl)phenyl]carbamoyl]hydrazinyl]phenyl]methylidene]carbamate
CID 10145644
2-(dimethylamino)ethyl (NZ)-N-[amino-[3-[2-benzyl-2-[[4-(2-methylsulfonylphenyl)phenyl]carbamoyl]hydrazinyl]phenyl]methylidene]carbamate
CID 10211371
(2S)-2-(3-carbamimidoylanilino)-N'-[4-(2-methylsulfonylphenyl)phenyl]propanediamide
CID 70081521
(2S)-2-(3-carbamimidoylanilino)-N-[4-(2-methylsulfonylphenyl)phenyl]pentanamide
CID 70081882
(4-methoxyphenyl)methyl (NZ)-N-[amino-[3-[2-benzyl-2-[[4-(2-methylsulfonylphenyl)phenyl]carbamoyl]hydrazinyl]phenyl]methylidene]carbamate
CID 10305304
(3S)-3-(3-carbamimidoylanilino)-N-[4-(2-methylsulfonylphenyl)phenyl]heptanamide
CID 142134767
2-(3-carbamimidoylanilino)-2-phenyl-N-[4-(2-sulfamoylphenyl)phenyl]acetamide
CID 10278610
3-[[3-methyl-5-[4-(2-methylsulfonylphenyl)benzoyl]pyrazol-1-yl]methyl]benzenecarboximidamide
CID 10277028
(3S)-3-(3-carbamimidoylanilino)-4-methyl-N-[4-(2-sulfamoylphenyl)phenyl]pentanamide
CID 151802452
[4-(2-methylsulfonylphenyl)phenyl] N-[(3-carbamimidoylphenyl)methyl]-N-pentylcarbamate
CID 142098688
N-[(3-carbamimidoylphenyl)methyl]-2-[4-(2-methylsulfonylphenyl)phenyl]pentanamide
CID 91233936

Frequently Asked Questions

What is the IUPAC name of 1-(3-carbamimidoylanilino)-1-[(3-methylphenyl)methyl]-3-[4-(2-methylsulfonylphenyl)phenyl]urea?
The IUPAC name of 1-(3-carbamimidoylanilino)-1-[(3-methylphenyl)methyl]-3-[4-(2-methylsulfonylphenyl)phenyl]urea (CID 10301912) is 1-(3-carbamimidoylanilino)-1-[(3-methylphenyl)methyl]-3-[4-(2-methylsulfonylphenyl)phenyl]urea.
What is the SMILES notation for 1-(3-carbamimidoylanilino)-1-[(3-methylphenyl)methyl]-3-[4-(2-methylsulfonylphenyl)phenyl]urea?
The canonical SMILES for 1-(3-carbamimidoylanilino)-1-[(3-methylphenyl)methyl]-3-[4-(2-methylsulfonylphenyl)phenyl]urea is [H]/N=C(\N)c1cccc(NN(Cc2cccc(C)c2)C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2)c1.
What is the InChIKey of 1-(3-carbamimidoylanilino)-1-[(3-methylphenyl)methyl]-3-[4-(2-methylsulfonylphenyl)phenyl]urea?
The InChIKey is AJOOCPSCKALVEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O3S/c1-20-7-5-8-21(17-20)19-34(33-25-10-6-9-23(18-25)28(30)31)29(35)32-24-15-13-22(14-16-24)26-11-3-4-12-27(26)38(2,36)37/h3-18,33H,19H2,1-2H3,(H3,30,31)(H,32,35).
What are the key properties of 1-(3-carbamimidoylanilino)-1-[(3-methylphenyl)methyl]-3-[4-(2-methylsulfonylphenyl)phenyl]urea?
1-(3-carbamimidoylanilino)-1-[(3-methylphenyl)methyl]-3-[4-(2-methylsulfonylphenyl)phenyl]urea has a molecular weight of 527.65 g/mol, XLogP of 5.41, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-carbamimidoylanilino)-1-[(3-methylphenyl)methyl]-3-[4-(2-methylsulfonylphenyl)phenyl]urea is sourced from PubChem (CID 10301912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).