N-[4-(dimethylamino)phenyl]-4-methoxybenzenecarbothioamide

C16H18N2OS — CID 749908

IUPACN-[4-(dimethylamino)phenyl]-4-methoxybenzenecarbothioamide
SMILESCOc1ccc(C(=S)Nc2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C16H18N2OS/c1-18(2)14-8-6-13(7-9-14)17-16(20)12-4-10-15(19-3)11-5-12/h4-11H,1-3H3,(H,17,20)
InChIKeySQISFFAOQQQJBG-UHFFFAOYSA-N
MW286.40 g/mol
LogP3.55
Rot. Bonds4

About N-[4-(dimethylamino)phenyl]-4-methoxybenzenecarbothioamide

N-[4-(dimethylamino)phenyl]-4-methoxybenzenecarbothioamide (PubChem CID 749908) has the molecular formula C16H18N2OS and a molecular weight of 286.40 g/mol. Its IUPAC name is N-[4-(dimethylamino)phenyl]-4-methoxybenzenecarbothioamide.

Molecular Properties

Compound NameN-[4-(dimethylamino)phenyl]-4-methoxybenzenecarbothioamide
PubChem CID749908
Molecular FormulaC16H18N2OS
Molecular Weight286.40 g/mol
Exact Mass286.11
IUPAC NameN-[4-(dimethylamino)phenyl]-4-methoxybenzenecarbothioamide
SMILESCOc1ccc(C(=S)Nc2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C16H18N2OS/c1-18(2)14-8-6-13(7-9-14)17-16(20)12-4-10-15(19-3)11-5-12/h4-11H,1-3H3,(H,17,20)
InChIKeySQISFFAOQQQJBG-UHFFFAOYSA-N
XLogP3.55
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethylamino)phenyl]-4-methoxybenzenecarbothioamide?
The IUPAC name of N-[4-(dimethylamino)phenyl]-4-methoxybenzenecarbothioamide (CID 749908) is N-[4-(dimethylamino)phenyl]-4-methoxybenzenecarbothioamide.
What is the SMILES notation for N-[4-(dimethylamino)phenyl]-4-methoxybenzenecarbothioamide?
The canonical SMILES for N-[4-(dimethylamino)phenyl]-4-methoxybenzenecarbothioamide is COc1ccc(C(=S)Nc2ccc(N(C)C)cc2)cc1.
What is the InChIKey of N-[4-(dimethylamino)phenyl]-4-methoxybenzenecarbothioamide?
The InChIKey is SQISFFAOQQQJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2OS/c1-18(2)14-8-6-13(7-9-14)17-16(20)12-4-10-15(19-3)11-5-12/h4-11H,1-3H3,(H,17,20).
What are the key properties of N-[4-(dimethylamino)phenyl]-4-methoxybenzenecarbothioamide?
N-[4-(dimethylamino)phenyl]-4-methoxybenzenecarbothioamide has a molecular weight of 286.40 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(dimethylamino)phenyl]-4-methoxybenzenecarbothioamide is sourced from PubChem (CID 749908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).