1-[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]-3-[4-(3-chloro-4-methylphenyl)-2,6-di(propan-2-yl)phenyl]urea

C29H37ClN4O2S — CID 142522703

About 1-[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]-3-[4-(3-chloro-4-methylphenyl)-2,6-di(propan-2-yl)phenyl]urea

1-[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]-3-[4-(3-chloro-4-methylphenyl)-2,6-di(propan-2-yl)phenyl]urea (PubChem CID 142522703) has the molecular formula C29H37ClN4O2S and a molecular weight of 541.16 g/mol. Its IUPAC name is 1-[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]-3-[4-(3-chloro-4-methylphenyl)-2,6-di(propan-2-yl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]-3-[4-(3-chloro-4-methylphenyl)-2,6-di(propan-2-yl)phenyl]urea
• PubChem CID: 142522703
• Molecular Formula: C29H37ClN4O2S
• Molecular Weight: 541.16 g/mol
• Exact Mass: 540.23
• IUPAC Name: 1-[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]-3-[4-(3-chloro-4-methylphenyl)-2,6-di(propan-2-yl)phenyl]urea
• SMILES: Cc1ccc(-c2cc(C(C)C)c(NC(=O)N=S(N)(=O)c3ccc(CN(C)C)cc3)c(C(C)C)c2)cc1Cl
• InChI: InChI=1S/C29H37ClN4O2S/c1-18(2)25-14-23(22-11-8-20(5)27(30)16-22)15-26(19(3)4)28(25)32-29(35)33-37(31,36)24-12-9-21(10-13-24)17-34(6)7/h8-16,18-19H,17H2,1-7H3,(H3,31,32,33,35,36)
• InChIKey: DVORFFLJOWBHNL-UHFFFAOYSA-N
• XLogP: 7.56
• TPSA: 87.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.16
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]-3-[4-(3-chloro-4-methylphenyl)-2,6-di(propan-2-yl)phenyl]urea?

The IUPAC name of 1-[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]-3-[4-(3-chloro-4-methylphenyl)-2,6-di(propan-2-yl)phenyl]urea (CID 142522703) is 1-[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]-3-[4-(3-chloro-4-methylphenyl)-2,6-di(propan-2-yl)phenyl]urea.

What is the SMILES notation for 1-[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]-3-[4-(3-chloro-4-methylphenyl)-2,6-di(propan-2-yl)phenyl]urea?

The canonical SMILES for 1-[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]-3-[4-(3-chloro-4-methylphenyl)-2,6-di(propan-2-yl)phenyl]urea is Cc1ccc(-c2cc(C(C)C)c(NC(=O)N=S(N)(=O)c3ccc(CN(C)C)cc3)c(C(C)C)c2)cc1Cl.

What is the InChIKey of 1-[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]-3-[4-(3-chloro-4-methylphenyl)-2,6-di(propan-2-yl)phenyl]urea?

The InChIKey is DVORFFLJOWBHNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37ClN4O2S/c1-18(2)25-14-23(22-11-8-20(5)27(30)16-22)15-26(19(3)4)28(25)32-29(35)33-37(31,36)24-12-9-21(10-13-24)17-34(6)7/h8-16,18-19H,17H2,1-7H3,(H3,31,32,33,35,36).

What are the key properties of 1-[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]-3-[4-(3-chloro-4-methylphenyl)-2,6-di(propan-2-yl)phenyl]urea?

1-[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]-3-[4-(3-chloro-4-methylphenyl)-2,6-di(propan-2-yl)phenyl]urea has a molecular weight of 541.16 g/mol, XLogP of 7.56, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]-3-[4-(3-chloro-4-methylphenyl)-2,6-di(propan-2-yl)phenyl]urea is sourced from PubChem (CID 142522703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).