1,3-bis(2-iodophenyl)-1-[[4-methyl-3-[(4-pyridin-3-yl-2,3-dihydro-1,3-thiazol-2-yl)amino]phenyl]carbamoyl]urea

C29H24I2N6O2S — CID 142860041

IUPAC1,3-bis(2-iodophenyl)-1-[[4-methyl-3-[(4-pyridin-3-yl-2,3-dihydro-1,3-thiazol-2-yl)amino]phenyl]carbamoyl]urea
SMILESCc1ccc(NC(=O)N(C(=O)Nc2ccccc2I)c2ccccc2I)cc1NC1NC(c2cccnc2)=CS1
InChIInChI=1S/C29H24I2N6O2S/c1-18-12-13-20(15-24(18)34-27-35-25(17-40-27)19-7-6-14-32-16-19)33-28(38)37(26-11-5-3-9-22(26)31)29(39)36-23-10-4-2-8-21(23)30/h2-17,27,34-35H,1H3,(H,33,38)(H,36,39)
InChIKeyAQDXMQSJKIWQAB-UHFFFAOYSA-N
MW774.43 g/mol
LogP7.90
Rot. Bonds6

About 1,3-bis(2-iodophenyl)-1-[[4-methyl-3-[(4-pyridin-3-yl-2,3-dihydro-1,3-thiazol-2-yl)amino]phenyl]carbamoyl]urea

1,3-bis(2-iodophenyl)-1-[[4-methyl-3-[(4-pyridin-3-yl-2,3-dihydro-1,3-thiazol-2-yl)amino]phenyl]carbamoyl]urea (PubChem CID 142860041) has the molecular formula C29H24I2N6O2S and a molecular weight of 774.43 g/mol. Its IUPAC name is 1,3-bis(2-iodophenyl)-1-[[4-methyl-3-[(4-pyridin-3-yl-2,3-dihydro-1,3-thiazol-2-yl)amino]phenyl]carbamoyl]urea.

Molecular Properties

Compound Name1,3-bis(2-iodophenyl)-1-[[4-methyl-3-[(4-pyridin-3-yl-2,3-dihydro-1,3-thiazol-2-yl)amino]phenyl]carbamoyl]urea
PubChem CID142860041
Molecular FormulaC29H24I2N6O2S
Molecular Weight774.43 g/mol
Exact Mass773.98
IUPAC Name1,3-bis(2-iodophenyl)-1-[[4-methyl-3-[(4-pyridin-3-yl-2,3-dihydro-1,3-thiazol-2-yl)amino]phenyl]carbamoyl]urea
SMILESCc1ccc(NC(=O)N(C(=O)Nc2ccccc2I)c2ccccc2I)cc1NC1NC(c2cccnc2)=CS1
InChIInChI=1S/C29H24I2N6O2S/c1-18-12-13-20(15-24(18)34-27-35-25(17-40-27)19-7-6-14-32-16-19)33-28(38)37(26-11-5-3-9-22(26)31)29(39)36-23-10-4-2-8-21(23)30/h2-17,27,34-35H,1H3,(H,33,38)(H,36,39)
InChIKeyAQDXMQSJKIWQAB-UHFFFAOYSA-N
XLogP7.90
TPSA98.39 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.43
LogP ≤ 57.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(2-iodophenyl)-1-[[4-methyl-3-[(4-pyridin-3-yl-2,3-dihydro-1,3-thiazol-2-yl)amino]phenyl]carbamoyl]urea?
The IUPAC name of 1,3-bis(2-iodophenyl)-1-[[4-methyl-3-[(4-pyridin-3-yl-2,3-dihydro-1,3-thiazol-2-yl)amino]phenyl]carbamoyl]urea (CID 142860041) is 1,3-bis(2-iodophenyl)-1-[[4-methyl-3-[(4-pyridin-3-yl-2,3-dihydro-1,3-thiazol-2-yl)amino]phenyl]carbamoyl]urea.
What is the SMILES notation for 1,3-bis(2-iodophenyl)-1-[[4-methyl-3-[(4-pyridin-3-yl-2,3-dihydro-1,3-thiazol-2-yl)amino]phenyl]carbamoyl]urea?
The canonical SMILES for 1,3-bis(2-iodophenyl)-1-[[4-methyl-3-[(4-pyridin-3-yl-2,3-dihydro-1,3-thiazol-2-yl)amino]phenyl]carbamoyl]urea is Cc1ccc(NC(=O)N(C(=O)Nc2ccccc2I)c2ccccc2I)cc1NC1NC(c2cccnc2)=CS1.
What is the InChIKey of 1,3-bis(2-iodophenyl)-1-[[4-methyl-3-[(4-pyridin-3-yl-2,3-dihydro-1,3-thiazol-2-yl)amino]phenyl]carbamoyl]urea?
The InChIKey is AQDXMQSJKIWQAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24I2N6O2S/c1-18-12-13-20(15-24(18)34-27-35-25(17-40-27)19-7-6-14-32-16-19)33-28(38)37(26-11-5-3-9-22(26)31)29(39)36-23-10-4-2-8-21(23)30/h2-17,27,34-35H,1H3,(H,33,38)(H,36,39).
What are the key properties of 1,3-bis(2-iodophenyl)-1-[[4-methyl-3-[(4-pyridin-3-yl-2,3-dihydro-1,3-thiazol-2-yl)amino]phenyl]carbamoyl]urea?
1,3-bis(2-iodophenyl)-1-[[4-methyl-3-[(4-pyridin-3-yl-2,3-dihydro-1,3-thiazol-2-yl)amino]phenyl]carbamoyl]urea has a molecular weight of 774.43 g/mol, XLogP of 7.90, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2-iodophenyl)-1-[[4-methyl-3-[(4-pyridin-3-yl-2,3-dihydro-1,3-thiazol-2-yl)amino]phenyl]carbamoyl]urea is sourced from PubChem (CID 142860041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).