1-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-(4-propan-2-ylphenyl)thiourea

C23H31N3O2S2 — CID 3941719

IUPAC1-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-(4-propan-2-ylphenyl)thiourea
SMILESCc1ccc(NC(=S)Nc2ccc(C(C)C)cc2)cc1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C23H31N3O2S2/c1-17(2)19-9-12-20(13-10-19)24-23(29)25-21-11-8-18(3)22(16-21)30(27,28)26-14-6-4-5-7-15-26/h8-13,16-17H,4-7,14-15H2,1-3H3,(H2,24,25,29)
InChIKeyVCKSZZUSBYOEKT-UHFFFAOYSA-N
MW445.65 g/mol
LogP5.49
Rot. Bonds5

About 1-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-(4-propan-2-ylphenyl)thiourea

1-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-(4-propan-2-ylphenyl)thiourea (PubChem CID 3941719) has the molecular formula C23H31N3O2S2 and a molecular weight of 445.65 g/mol. Its IUPAC name is 1-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-(4-propan-2-ylphenyl)thiourea.

Molecular Properties

Compound Name1-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-(4-propan-2-ylphenyl)thiourea
PubChem CID3941719
Molecular FormulaC23H31N3O2S2
Molecular Weight445.65 g/mol
Exact Mass445.19
IUPAC Name1-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-(4-propan-2-ylphenyl)thiourea
SMILESCc1ccc(NC(=S)Nc2ccc(C(C)C)cc2)cc1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C23H31N3O2S2/c1-17(2)19-9-12-20(13-10-19)24-23(29)25-21-11-8-18(3)22(16-21)30(27,28)26-14-6-4-5-7-15-26/h8-13,16-17H,4-7,14-15H2,1-3H3,(H2,24,25,29)
InChIKeyVCKSZZUSBYOEKT-UHFFFAOYSA-N
XLogP5.49
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.65
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)butanamide
CID 46569060
1-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-3-(3-methylsulfanylpropyl)thiourea
CID 8614358
1-(3-chloro-4-methylphenyl)-3-(4-propan-2-ylphenyl)thiourea
CID 17283512
1-(3,4-dimethylphenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea
CID 19680462
2-amino-3-methyl-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)butanamide;hydrochloride
CID 119263670
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]propanamide
CID 26522243
1-[3-[(4-chlorophenyl)sulfamoyl]-4-methylphenyl]-3-(4-propan-2-ylphenyl)thiourea
CID 4025966
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(methylamino)acetamide
CID 119675127
3,5-dimethyl-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)benzamide
CID 24635475
1-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)ethanamine
CID 82026814
N-[4-[(2R)-butan-2-yl]phenyl]-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 7935740
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3,5-difluorobenzamide
CID 3602667

Frequently Asked Questions

What is the IUPAC name of 1-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-(4-propan-2-ylphenyl)thiourea?
The IUPAC name of 1-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-(4-propan-2-ylphenyl)thiourea (CID 3941719) is 1-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-(4-propan-2-ylphenyl)thiourea.
What is the SMILES notation for 1-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-(4-propan-2-ylphenyl)thiourea?
The canonical SMILES for 1-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-(4-propan-2-ylphenyl)thiourea is Cc1ccc(NC(=S)Nc2ccc(C(C)C)cc2)cc1S(=O)(=O)N1CCCCCC1.
What is the InChIKey of 1-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-(4-propan-2-ylphenyl)thiourea?
The InChIKey is VCKSZZUSBYOEKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O2S2/c1-17(2)19-9-12-20(13-10-19)24-23(29)25-21-11-8-18(3)22(16-21)30(27,28)26-14-6-4-5-7-15-26/h8-13,16-17H,4-7,14-15H2,1-3H3,(H2,24,25,29).
What are the key properties of 1-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-(4-propan-2-ylphenyl)thiourea?
1-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-(4-propan-2-ylphenyl)thiourea has a molecular weight of 445.65 g/mol, XLogP of 5.49, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-(4-propan-2-ylphenyl)thiourea is sourced from PubChem (CID 3941719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).