4-(diethylamino)-N,N-dimethylbenzenecarbothioamide

C13H20N2S — CID 2832387

IUPAC4-(diethylamino)-N,N-dimethylbenzenecarbothioamide
SMILESCCN(CC)c1ccc(C(=S)N(C)C)cc1
InChIInChI=1S/C13H20N2S/c1-5-15(6-2)12-9-7-11(8-10-12)13(16)14(3)4/h7-10H,5-6H2,1-4H3
InChIKeyKSSLWGIGLZRETN-UHFFFAOYSA-N
MW236.38 g/mol
LogP2.77
Rot. Bonds4

About 4-(diethylamino)-N,N-dimethylbenzenecarbothioamide

4-(diethylamino)-N,N-dimethylbenzenecarbothioamide (PubChem CID 2832387) has the molecular formula C13H20N2S and a molecular weight of 236.38 g/mol. Its IUPAC name is 4-(diethylamino)-N,N-dimethylbenzenecarbothioamide.

Molecular Properties

Compound Name4-(diethylamino)-N,N-dimethylbenzenecarbothioamide
PubChem CID2832387
Molecular FormulaC13H20N2S
Molecular Weight236.38 g/mol
Exact Mass236.13
IUPAC Name4-(diethylamino)-N,N-dimethylbenzenecarbothioamide
SMILESCCN(CC)c1ccc(C(=S)N(C)C)cc1
InChIInChI=1S/C13H20N2S/c1-5-15(6-2)12-9-7-11(8-10-12)13(16)14(3)4/h7-10H,5-6H2,1-4H3
InChIKeyKSSLWGIGLZRETN-UHFFFAOYSA-N
XLogP2.77
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.38
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 4-(diethylamino)-N,N-dimethylbenzenecarbothioamide?
The IUPAC name of 4-(diethylamino)-N,N-dimethylbenzenecarbothioamide (CID 2832387) is 4-(diethylamino)-N,N-dimethylbenzenecarbothioamide.
What is the SMILES notation for 4-(diethylamino)-N,N-dimethylbenzenecarbothioamide?
The canonical SMILES for 4-(diethylamino)-N,N-dimethylbenzenecarbothioamide is CCN(CC)c1ccc(C(=S)N(C)C)cc1.
What is the InChIKey of 4-(diethylamino)-N,N-dimethylbenzenecarbothioamide?
The InChIKey is KSSLWGIGLZRETN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2S/c1-5-15(6-2)12-9-7-11(8-10-12)13(16)14(3)4/h7-10H,5-6H2,1-4H3.
What are the key properties of 4-(diethylamino)-N,N-dimethylbenzenecarbothioamide?
4-(diethylamino)-N,N-dimethylbenzenecarbothioamide has a molecular weight of 236.38 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diethylamino)-N,N-dimethylbenzenecarbothioamide is sourced from PubChem (CID 2832387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).