1-(4-acetylphenyl)-3-[3-(dimethylamino)-2,2-dimethylpropyl]thiourea

C16H25N3OS — CID 18230092

IUPAC1-(4-acetylphenyl)-3-[3-(dimethylamino)-2,2-dimethylpropyl]thiourea
SMILESCC(=O)c1ccc(NC(=S)NCC(C)(C)CN(C)C)cc1
InChIInChI=1S/C16H25N3OS/c1-12(20)13-6-8-14(9-7-13)18-15(21)17-10-16(2,3)11-19(4)5/h6-9H,10-11H2,1-5H3,(H2,17,18,21)
InChIKeyDMVAQPNRUXDVJB-UHFFFAOYSA-N
MW307.46 g/mol
LogP2.76
Rot. Bonds6

About 1-(4-acetylphenyl)-3-[3-(dimethylamino)-2,2-dimethylpropyl]thiourea

1-(4-acetylphenyl)-3-[3-(dimethylamino)-2,2-dimethylpropyl]thiourea (PubChem CID 18230092) has the molecular formula C16H25N3OS and a molecular weight of 307.46 g/mol. Its IUPAC name is 1-(4-acetylphenyl)-3-[3-(dimethylamino)-2,2-dimethylpropyl]thiourea.

Molecular Properties

Compound Name1-(4-acetylphenyl)-3-[3-(dimethylamino)-2,2-dimethylpropyl]thiourea
PubChem CID18230092
Molecular FormulaC16H25N3OS
Molecular Weight307.46 g/mol
Exact Mass307.17
IUPAC Name1-(4-acetylphenyl)-3-[3-(dimethylamino)-2,2-dimethylpropyl]thiourea
SMILESCC(=O)c1ccc(NC(=S)NCC(C)(C)CN(C)C)cc1
InChIInChI=1S/C16H25N3OS/c1-12(20)13-6-8-14(9-7-13)18-15(21)17-10-16(2,3)11-19(4)5/h6-9H,10-11H2,1-5H3,(H2,17,18,21)
InChIKeyDMVAQPNRUXDVJB-UHFFFAOYSA-N
XLogP2.76
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-(4-ethylphenyl)thiourea
CID 8615986
1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-(4-methoxyphenyl)thiourea
CID 2423857
1-(4-acetylphenyl)-3-(2-methylbutan-2-yl)thiourea
CID 17279719
3,5-dichloro-N-[4-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoyl]phenyl]benzamide
CID 55638196
3-(4-acetylphenyl)-1-[(4-acetylphenyl)carbamothioylamino]-1-methylthiourea
CID 2370210
1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-[4-(1-hydroxyethyl)phenyl]urea
CID 61341241
1-(2,4-difluorophenyl)-3-[3-(dimethylamino)-2,2-dimethylpropyl]thiourea
CID 18278054
1-(4-tert-butylphenyl)-3-(2,2-dimethylpropyl)thiourea
CID 168749874
N-(4-acetylphenyl)ethanethioamide;propane
CID 143275437
N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-(4-sulfanylphenyl)acetamide
CID 107020116
N,N-dimethyl-4-(prop-2-enylcarbamothioylamino)benzamide
CID 26169580
4-[(4-chlorophenyl)methylcarbamothioylamino]-N,N-dimethylbenzamide
CID 100589417

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylphenyl)-3-[3-(dimethylamino)-2,2-dimethylpropyl]thiourea?
The IUPAC name of 1-(4-acetylphenyl)-3-[3-(dimethylamino)-2,2-dimethylpropyl]thiourea (CID 18230092) is 1-(4-acetylphenyl)-3-[3-(dimethylamino)-2,2-dimethylpropyl]thiourea.
What is the SMILES notation for 1-(4-acetylphenyl)-3-[3-(dimethylamino)-2,2-dimethylpropyl]thiourea?
The canonical SMILES for 1-(4-acetylphenyl)-3-[3-(dimethylamino)-2,2-dimethylpropyl]thiourea is CC(=O)c1ccc(NC(=S)NCC(C)(C)CN(C)C)cc1.
What is the InChIKey of 1-(4-acetylphenyl)-3-[3-(dimethylamino)-2,2-dimethylpropyl]thiourea?
The InChIKey is DMVAQPNRUXDVJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3OS/c1-12(20)13-6-8-14(9-7-13)18-15(21)17-10-16(2,3)11-19(4)5/h6-9H,10-11H2,1-5H3,(H2,17,18,21).
What are the key properties of 1-(4-acetylphenyl)-3-[3-(dimethylamino)-2,2-dimethylpropyl]thiourea?
1-(4-acetylphenyl)-3-[3-(dimethylamino)-2,2-dimethylpropyl]thiourea has a molecular weight of 307.46 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylphenyl)-3-[3-(dimethylamino)-2,2-dimethylpropyl]thiourea is sourced from PubChem (CID 18230092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).