[4-[4-(difluoromethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone

C19H16F2N2O2S — CID 3511804

IUPAC[4-[4-(difluoromethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone
SMILESCC1=C(C(=O)c2ccccc2)C(c2ccc(OC(F)F)cc2)NC(=S)N1
InChIInChI=1S/C19H16F2N2O2S/c1-11-15(17(24)13-5-3-2-4-6-13)16(23-19(26)22-11)12-7-9-14(10-8-12)25-18(20)21/h2-10,16,18H,1H3,(H2,22,23,26)
InChIKeyDJNCUWGUDUVXDQ-UHFFFAOYSA-N
MW374.41 g/mol
LogP3.96
Rot. Bonds5

About [4-[4-(difluoromethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone

[4-[4-(difluoromethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone (PubChem CID 3511804) has the molecular formula C19H16F2N2O2S and a molecular weight of 374.41 g/mol. Its IUPAC name is [4-[4-(difluoromethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-[4-(difluoromethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone
PubChem CID3511804
Molecular FormulaC19H16F2N2O2S
Molecular Weight374.41 g/mol
Exact Mass374.09
IUPAC Name[4-[4-(difluoromethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone
SMILESCC1=C(C(=O)c2ccccc2)C(c2ccc(OC(F)F)cc2)NC(=S)N1
InChIInChI=1S/C19H16F2N2O2S/c1-11-15(17(24)13-5-3-2-4-6-13)16(23-19(26)22-11)12-7-9-14(10-8-12)25-18(20)21/h2-10,16,18H,1H3,(H2,22,23,26)
InChIKeyDJNCUWGUDUVXDQ-UHFFFAOYSA-N
XLogP3.96
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.41
LogP ≤ 53.96
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-[4-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 3097577
4-(4-methoxyphenyl)-4,6,7,8-tetrahydro-2,5(1H,3H)-quinazolinedione
CID 4149175
5-Benzoyl-4-(4-hydroxyphenyl)-6-methyl-1,2,3,4-tetrahydropyrimidine-2-thione
CID 3956280
5-Acetyl-4-(4-methoxy-phenyl)-6-methyl-3,4-dihydro-1H-pyrimidin-2-one
CID 2818276
N-cyclohexyl-N'-(4-methoxybenzoyl)-N-methylthiourea
CID 833658
4-[4-(Difluoromethoxy)phenyl]-1,3,4,6,7,8-hexahydroquinazoline-2,5-dione
CID 5021241
Prop-2-en-1-yl 4-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 2892131
4-(3-Methoxyphenyl)-3-methyl-2-sulfanylidene-1,4-dihydroindeno[1,2-d]pyrimidin-5-one
CID 44540238
4-(3-methoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one
CID 56951180
4-(3-Methoxyphenyl)-1-methyl-2-sulfanylidene-3,4-dihydroindeno[1,2-d]pyrimidin-5-one
CID 56951566
(4R)-4-(3-methoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-indeno[1,2-d]pyrimidin-5-one
CID 57399187
N-(cyclohexylcarbamothioyl)-4-methoxybenzamide
CID 969172

Frequently Asked Questions

What is the IUPAC name of [4-[4-(difluoromethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone?
The IUPAC name of [4-[4-(difluoromethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone (CID 3511804) is [4-[4-(difluoromethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone.
What is the SMILES notation for [4-[4-(difluoromethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone?
The canonical SMILES for [4-[4-(difluoromethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone is CC1=C(C(=O)c2ccccc2)C(c2ccc(OC(F)F)cc2)NC(=S)N1.
What is the InChIKey of [4-[4-(difluoromethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone?
The InChIKey is DJNCUWGUDUVXDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N2O2S/c1-11-15(17(24)13-5-3-2-4-6-13)16(23-19(26)22-11)12-7-9-14(10-8-12)25-18(20)21/h2-10,16,18H,1H3,(H2,22,23,26).
What are the key properties of [4-[4-(difluoromethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone?
[4-[4-(difluoromethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone has a molecular weight of 374.41 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(difluoromethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-phenylmethanone is sourced from PubChem (CID 3511804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).