3-[4-(dimethylamino)phenyl]-4,6,6-trimethyl-1H-pyrimidine-2-thione

C15H21N3S — CID 3003531

IUPAC3-[4-(dimethylamino)phenyl]-4,6,6-trimethyl-1H-pyrimidine-2-thione
SMILESCC1=CC(C)(C)NC(=S)N1c1ccc(N(C)C)cc1
InChIInChI=1S/C15H21N3S/c1-11-10-15(2,3)16-14(19)18(11)13-8-6-12(7-9-13)17(4)5/h6-10H,1-5H3,(H,16,19)
InChIKeyGEBOTSFFGIIAOU-UHFFFAOYSA-N
MW275.42 g/mol
LogP3.13
Rot. Bonds2

About 3-[4-(dimethylamino)phenyl]-4,6,6-trimethyl-1H-pyrimidine-2-thione

3-[4-(dimethylamino)phenyl]-4,6,6-trimethyl-1H-pyrimidine-2-thione (PubChem CID 3003531) has the molecular formula C15H21N3S and a molecular weight of 275.42 g/mol. Its IUPAC name is 3-[4-(dimethylamino)phenyl]-4,6,6-trimethyl-1H-pyrimidine-2-thione.

Molecular Properties

Compound Name3-[4-(dimethylamino)phenyl]-4,6,6-trimethyl-1H-pyrimidine-2-thione
PubChem CID3003531
Molecular FormulaC15H21N3S
Molecular Weight275.42 g/mol
Exact Mass275.15
IUPAC Name3-[4-(dimethylamino)phenyl]-4,6,6-trimethyl-1H-pyrimidine-2-thione
SMILESCC1=CC(C)(C)NC(=S)N1c1ccc(N(C)C)cc1
InChIInChI=1S/C15H21N3S/c1-11-10-15(2,3)16-14(19)18(11)13-8-6-12(7-9-13)17(4)5/h6-10H,1-5H3,(H,16,19)
InChIKeyGEBOTSFFGIIAOU-UHFFFAOYSA-N
XLogP3.13
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.42
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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Related Compounds

Diphenylthiourea
CID 700999
Phenylthiourea
CID 676454
1-Allyl-3-phenyl-2-thiourea
CID 1549745
1-Methyl-3-phenylthiourea
CID 698294
3,4-Dihydro-4,4,6-trimethyl-1-(2-methylphenyl)-2(1H)-pyrimidinethione
CID 3034175
Methiuron
CID 3034319
1,1-Diphenyl-2-thiourea
CID 3034143
Thiourea, N-ethyl-N-phenyl-
CID 825369
4,5,6-trimethyl-1-phenyl-3,4-dihydropyrimidine-2(1H)-thione
CID 768560
1-(p-(Dimethylamino)phenyl)thiourea
CID 2758514
1-Phenyl-3-propyl-2-thiourea
CID 2760408
Thiourea, N-ethyl-N'-phenyl-
CID 2063659

Frequently Asked Questions

What is the IUPAC name of 3-[4-(dimethylamino)phenyl]-4,6,6-trimethyl-1H-pyrimidine-2-thione?
The IUPAC name of 3-[4-(dimethylamino)phenyl]-4,6,6-trimethyl-1H-pyrimidine-2-thione (CID 3003531) is 3-[4-(dimethylamino)phenyl]-4,6,6-trimethyl-1H-pyrimidine-2-thione.
What is the SMILES notation for 3-[4-(dimethylamino)phenyl]-4,6,6-trimethyl-1H-pyrimidine-2-thione?
The canonical SMILES for 3-[4-(dimethylamino)phenyl]-4,6,6-trimethyl-1H-pyrimidine-2-thione is CC1=CC(C)(C)NC(=S)N1c1ccc(N(C)C)cc1.
What is the InChIKey of 3-[4-(dimethylamino)phenyl]-4,6,6-trimethyl-1H-pyrimidine-2-thione?
The InChIKey is GEBOTSFFGIIAOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3S/c1-11-10-15(2,3)16-14(19)18(11)13-8-6-12(7-9-13)17(4)5/h6-10H,1-5H3,(H,16,19).
What are the key properties of 3-[4-(dimethylamino)phenyl]-4,6,6-trimethyl-1H-pyrimidine-2-thione?
3-[4-(dimethylamino)phenyl]-4,6,6-trimethyl-1H-pyrimidine-2-thione has a molecular weight of 275.42 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dimethylamino)phenyl]-4,6,6-trimethyl-1H-pyrimidine-2-thione is sourced from PubChem (CID 3003531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).