4-(dimethylamino)-N-(oxolan-2-ylmethyl)benzenecarbothioamide

C14H20N2OS — CID 2983117

IUPAC4-(dimethylamino)-N-(oxolan-2-ylmethyl)benzenecarbothioamide
SMILESCN(C)c1ccc(C(=S)NCC2CCCO2)cc1
InChIInChI=1S/C14H20N2OS/c1-16(2)12-7-5-11(6-8-12)14(18)15-10-13-4-3-9-17-13/h5-8,13H,3-4,9-10H2,1-2H3,(H,15,18)
InChIKeyUVDAYZTWXVXFIS-UHFFFAOYSA-N
MW264.39 g/mol
LogP2.20
Rot. Bonds4

About 4-(dimethylamino)-N-(oxolan-2-ylmethyl)benzenecarbothioamide

4-(dimethylamino)-N-(oxolan-2-ylmethyl)benzenecarbothioamide (PubChem CID 2983117) has the molecular formula C14H20N2OS and a molecular weight of 264.39 g/mol. Its IUPAC name is 4-(dimethylamino)-N-(oxolan-2-ylmethyl)benzenecarbothioamide.

Molecular Properties

Compound Name4-(dimethylamino)-N-(oxolan-2-ylmethyl)benzenecarbothioamide
PubChem CID2983117
Molecular FormulaC14H20N2OS
Molecular Weight264.39 g/mol
Exact Mass264.13
IUPAC Name4-(dimethylamino)-N-(oxolan-2-ylmethyl)benzenecarbothioamide
SMILESCN(C)c1ccc(C(=S)NCC2CCCO2)cc1
InChIInChI=1S/C14H20N2OS/c1-16(2)12-7-5-11(6-8-12)14(18)15-10-13-4-3-9-17-13/h5-8,13H,3-4,9-10H2,1-2H3,(H,15,18)
InChIKeyUVDAYZTWXVXFIS-UHFFFAOYSA-N
XLogP2.20
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(dimethylamino)phenyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 841681
N'-[4-(dimethylamino)phenyl]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 7585533
1-methyl-3-[[(2R)-oxolan-2-yl]methyl]-1-phenylthiourea
CID 8620096
N,N-dimethyl-4-[[[(2S)-oxolan-2-yl]methylamino]methyl]aniline
CID 834270
1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111139408
N-[4-(dimethylamino)phenyl]-2,2-dimethyl-N'-(oxolan-2-ylmethyl)propanediamide
CID 108960126
3-ethoxy-4-hydroxy-N-[[(2R)-oxolan-2-yl]methyl]benzenecarbothioamide
CID 136822445
1-(oxolan-2-ylmethyl)-3-(N-phenylanilino)thiourea
CID 71903145
1-[(Z)-[2-chloro-4-(dimethylamino)phenyl]methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 6926234
1,3-bis(oxolan-2-ylmethyl)thiourea
CID 19653607
N-[4-(dimethylamino)phenyl]-2-(oxolan-2-yl)acetamide
CID 110696648
N-[(E)-1-[4-(dimethylamino)phenyl]-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-en-2-yl]benzamide
CID 6248371

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-N-(oxolan-2-ylmethyl)benzenecarbothioamide?
The IUPAC name of 4-(dimethylamino)-N-(oxolan-2-ylmethyl)benzenecarbothioamide (CID 2983117) is 4-(dimethylamino)-N-(oxolan-2-ylmethyl)benzenecarbothioamide.
What is the SMILES notation for 4-(dimethylamino)-N-(oxolan-2-ylmethyl)benzenecarbothioamide?
The canonical SMILES for 4-(dimethylamino)-N-(oxolan-2-ylmethyl)benzenecarbothioamide is CN(C)c1ccc(C(=S)NCC2CCCO2)cc1.
What is the InChIKey of 4-(dimethylamino)-N-(oxolan-2-ylmethyl)benzenecarbothioamide?
The InChIKey is UVDAYZTWXVXFIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2OS/c1-16(2)12-7-5-11(6-8-12)14(18)15-10-13-4-3-9-17-13/h5-8,13H,3-4,9-10H2,1-2H3,(H,15,18).
What are the key properties of 4-(dimethylamino)-N-(oxolan-2-ylmethyl)benzenecarbothioamide?
4-(dimethylamino)-N-(oxolan-2-ylmethyl)benzenecarbothioamide has a molecular weight of 264.39 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-N-(oxolan-2-ylmethyl)benzenecarbothioamide is sourced from PubChem (CID 2983117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).