2,4-bis(dimethylamino)-6-hydroxy-N-phenylbenzenecarbothioamide

C17H21N3OS — CID 690967

IUPAC2,4-bis(dimethylamino)-6-hydroxy-N-phenylbenzenecarbothioamide
SMILESCN(C)c1cc(O)c(C(=S)Nc2ccccc2)c(N(C)C)c1
InChIInChI=1S/C17H21N3OS/c1-19(2)13-10-14(20(3)4)16(15(21)11-13)17(22)18-12-8-6-5-7-9-12/h5-11,21H,1-4H3,(H,18,22)
InChIKeyJZHSTCFALYCRND-UHFFFAOYSA-N
MW315.44 g/mol
LogP3.31
Rot. Bonds4

About 2,4-bis(dimethylamino)-6-hydroxy-N-phenylbenzenecarbothioamide

2,4-bis(dimethylamino)-6-hydroxy-N-phenylbenzenecarbothioamide (PubChem CID 690967) has the molecular formula C17H21N3OS and a molecular weight of 315.44 g/mol. Its IUPAC name is 2,4-bis(dimethylamino)-6-hydroxy-N-phenylbenzenecarbothioamide.

Molecular Properties

Compound Name2,4-bis(dimethylamino)-6-hydroxy-N-phenylbenzenecarbothioamide
PubChem CID690967
Molecular FormulaC17H21N3OS
Molecular Weight315.44 g/mol
Exact Mass315.14
IUPAC Name2,4-bis(dimethylamino)-6-hydroxy-N-phenylbenzenecarbothioamide
SMILESCN(C)c1cc(O)c(C(=S)Nc2ccccc2)c(N(C)C)c1
InChIInChI=1S/C17H21N3OS/c1-19(2)13-10-14(20(3)4)16(15(21)11-13)17(22)18-12-8-6-5-7-9-12/h5-11,21H,1-4H3,(H,18,22)
InChIKeyJZHSTCFALYCRND-UHFFFAOYSA-N
XLogP3.31
TPSA38.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis(dimethylamino)-6-hydroxy-N-phenylbenzenecarbothioamide?
The IUPAC name of 2,4-bis(dimethylamino)-6-hydroxy-N-phenylbenzenecarbothioamide (CID 690967) is 2,4-bis(dimethylamino)-6-hydroxy-N-phenylbenzenecarbothioamide.
What is the SMILES notation for 2,4-bis(dimethylamino)-6-hydroxy-N-phenylbenzenecarbothioamide?
The canonical SMILES for 2,4-bis(dimethylamino)-6-hydroxy-N-phenylbenzenecarbothioamide is CN(C)c1cc(O)c(C(=S)Nc2ccccc2)c(N(C)C)c1.
What is the InChIKey of 2,4-bis(dimethylamino)-6-hydroxy-N-phenylbenzenecarbothioamide?
The InChIKey is JZHSTCFALYCRND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3OS/c1-19(2)13-10-14(20(3)4)16(15(21)11-13)17(22)18-12-8-6-5-7-9-12/h5-11,21H,1-4H3,(H,18,22).
What are the key properties of 2,4-bis(dimethylamino)-6-hydroxy-N-phenylbenzenecarbothioamide?
2,4-bis(dimethylamino)-6-hydroxy-N-phenylbenzenecarbothioamide has a molecular weight of 315.44 g/mol, XLogP of 3.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(dimethylamino)-6-hydroxy-N-phenylbenzenecarbothioamide is sourced from PubChem (CID 690967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).