1-(3,4-dimethoxyphenyl)-3-[2-[(4-methylphenyl)sulfanylamino]-1,3-benzothiazol-5-yl]urea

C23H22N4O3S2 — CID 167223525

IUPAC1-(3,4-dimethoxyphenyl)-3-[2-[(4-methylphenyl)sulfanylamino]-1,3-benzothiazol-5-yl]urea
SMILESCOc1ccc(NC(=O)Nc2ccc3sc(NSc4ccc(C)cc4)nc3c2)cc1OC
InChIInChI=1S/C23H22N4O3S2/c1-14-4-8-17(9-5-14)32-27-23-26-18-12-15(7-11-21(18)31-23)24-22(28)25-16-6-10-19(29-2)20(13-16)30-3/h4-13H,1-3H3,(H,26,27)(H2,24,25,28)
InChIKeyGFYRIVPNKVWIFG-UHFFFAOYSA-N
MW466.59 g/mol
LogP6.39
Rot. Bonds7

About 1-(3,4-dimethoxyphenyl)-3-[2-[(4-methylphenyl)sulfanylamino]-1,3-benzothiazol-5-yl]urea

1-(3,4-dimethoxyphenyl)-3-[2-[(4-methylphenyl)sulfanylamino]-1,3-benzothiazol-5-yl]urea (PubChem CID 167223525) has the molecular formula C23H22N4O3S2 and a molecular weight of 466.59 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-3-[2-[(4-methylphenyl)sulfanylamino]-1,3-benzothiazol-5-yl]urea.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-3-[2-[(4-methylphenyl)sulfanylamino]-1,3-benzothiazol-5-yl]urea
PubChem CID167223525
Molecular FormulaC23H22N4O3S2
Molecular Weight466.59 g/mol
Exact Mass466.11
IUPAC Name1-(3,4-dimethoxyphenyl)-3-[2-[(4-methylphenyl)sulfanylamino]-1,3-benzothiazol-5-yl]urea
SMILESCOc1ccc(NC(=O)Nc2ccc3sc(NSc4ccc(C)cc4)nc3c2)cc1OC
InChIInChI=1S/C23H22N4O3S2/c1-14-4-8-17(9-5-14)32-27-23-26-18-12-15(7-11-21(18)31-23)24-22(28)25-16-6-10-19(29-2)20(13-16)30-3/h4-13H,1-3H3,(H,26,27)(H2,24,25,28)
InChIKeyGFYRIVPNKVWIFG-UHFFFAOYSA-N
XLogP6.39
TPSA84.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.59
LogP ≤ 56.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3,4-dimethoxy-N-(4-methylphenyl)sulfanylaniline
CID 143111973
1-(3,4-dimethoxyphenyl)-3-[2-(methanesulfonamido)-1,3-benzothiazol-6-yl]urea
CID 46382427
1-(3-ethoxypropyl)-3-[2-(phenylsulfanylamino)-1,3-benzothiazol-5-yl]urea
CID 167223488
1-(3,4-dimethoxyphenyl)-3-(4-methylsulfanylphenyl)urea
CID 23764462
1-(5-chloro-2-methoxyphenyl)-3-[2-(methanesulfonamido)-1,3-benzothiazol-5-yl]urea
CID 46382087
[4-[(3,4-dimethoxyphenyl)carbamoylamino]phenyl] thiocyanate
CID 108866232
N-(3,4-dimethoxyphenyl)-6-methyl-1,3-benzothiazol-2-amine
CID 79128816
N-(2-acetamido-1,3-benzothiazol-5-yl)-3,4,5-trimethoxybenzamide
CID 5075468
1-(3-chlorophenyl)-3-(5,6-dimethoxy-1,3-benzothiazol-2-yl)urea
CID 121081073
N-[2-[(3,4-dimethoxybenzoyl)amino]-1,3-benzothiazol-6-yl]-3,4-dimethoxybenzamide
CID 17273906
1-(3,4-dimethoxyphenyl)-3-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)urea
CID 7587717
1-(3,4-dimethoxyphenyl)-3-[4-[4-(2,4-dimethylphenyl)-1,3-oxazol-2-yl]phenyl]urea
CID 46392853

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-3-[2-[(4-methylphenyl)sulfanylamino]-1,3-benzothiazol-5-yl]urea?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-3-[2-[(4-methylphenyl)sulfanylamino]-1,3-benzothiazol-5-yl]urea (CID 167223525) is 1-(3,4-dimethoxyphenyl)-3-[2-[(4-methylphenyl)sulfanylamino]-1,3-benzothiazol-5-yl]urea.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-3-[2-[(4-methylphenyl)sulfanylamino]-1,3-benzothiazol-5-yl]urea?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-3-[2-[(4-methylphenyl)sulfanylamino]-1,3-benzothiazol-5-yl]urea is COc1ccc(NC(=O)Nc2ccc3sc(NSc4ccc(C)cc4)nc3c2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-3-[2-[(4-methylphenyl)sulfanylamino]-1,3-benzothiazol-5-yl]urea?
The InChIKey is GFYRIVPNKVWIFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3S2/c1-14-4-8-17(9-5-14)32-27-23-26-18-12-15(7-11-21(18)31-23)24-22(28)25-16-6-10-19(29-2)20(13-16)30-3/h4-13H,1-3H3,(H,26,27)(H2,24,25,28).
What are the key properties of 1-(3,4-dimethoxyphenyl)-3-[2-[(4-methylphenyl)sulfanylamino]-1,3-benzothiazol-5-yl]urea?
1-(3,4-dimethoxyphenyl)-3-[2-[(4-methylphenyl)sulfanylamino]-1,3-benzothiazol-5-yl]urea has a molecular weight of 466.59 g/mol, XLogP of 6.39, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-3-[2-[(4-methylphenyl)sulfanylamino]-1,3-benzothiazol-5-yl]urea is sourced from PubChem (CID 167223525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).