(4R)-4-(4-bromothiophen-2-yl)-N,N-diethyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide

C14H18BrN3OS2 — CID 8871941

IUPAC(4R)-4-(4-bromothiophen-2-yl)-N,N-diethyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCCN(CC)C(=O)C1=C(C)NC(=S)N[C@H]1c1cc(Br)cs1
InChIInChI=1S/C14H18BrN3OS2/c1-4-18(5-2)13(19)11-8(3)16-14(20)17-12(11)10-6-9(15)7-21-10/h6-7,12H,4-5H2,1-3H3,(H2,16,17,20)/t12-/m0/s1
InChIKeyXCGJZHDJHBKIHF-LBPRGKRZSA-N
MW388.36 g/mol
LogP3.17
Rot. Bonds4

About (4R)-4-(4-bromothiophen-2-yl)-N,N-diethyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide

(4R)-4-(4-bromothiophen-2-yl)-N,N-diethyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 8871941) has the molecular formula C14H18BrN3OS2 and a molecular weight of 388.36 g/mol. Its IUPAC name is (4R)-4-(4-bromothiophen-2-yl)-N,N-diethyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name(4R)-4-(4-bromothiophen-2-yl)-N,N-diethyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
PubChem CID8871941
Molecular FormulaC14H18BrN3OS2
Molecular Weight388.36 g/mol
Exact Mass387.01
IUPAC Name(4R)-4-(4-bromothiophen-2-yl)-N,N-diethyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCCN(CC)C(=O)C1=C(C)NC(=S)N[C@H]1c1cc(Br)cs1
InChIInChI=1S/C14H18BrN3OS2/c1-4-18(5-2)13(19)11-8(3)16-14(20)17-12(11)10-6-9(15)7-21-10/h6-7,12H,4-5H2,1-3H3,(H2,16,17,20)/t12-/m0/s1
InChIKeyXCGJZHDJHBKIHF-LBPRGKRZSA-N
XLogP3.17
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.36
LogP ≤ 53.17
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

N,N-diethyl-6-methyl-4-(5-methylthiophen-2-yl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 3548254
N,N-diethyl-6-methyl-4-(4-propan-2-ylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 42992048
(4R)-N,N-diethyl-6-methyl-4-(4-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 8652120
N,N-diethyl-4-(4-methoxy-2,5-dimethylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2937774
1-[(4R)-4-(4-bromothiophen-2-yl)-6-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 9070182
4-(3-chloro-4-hydroxy-5-methoxyphenyl)-N,N-diethyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 42914707
(4S)-N,N-diethyl-6-methyl-4-(2-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 8000234
4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-N,N-diethyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 19615474
4-(2,3-dimethoxyphenyl)-N,N-diethyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 16583062
2-methoxyethyl 4-(4-bromothiophen-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 17472002
methyl (6R)-6-(4-bromothiophen-2-yl)-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8822121
methyl (4S)-4-(3,5-dibromophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 101427795

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(4-bromothiophen-2-yl)-N,N-diethyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The IUPAC name of (4R)-4-(4-bromothiophen-2-yl)-N,N-diethyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 8871941) is (4R)-4-(4-bromothiophen-2-yl)-N,N-diethyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for (4R)-4-(4-bromothiophen-2-yl)-N,N-diethyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The canonical SMILES for (4R)-4-(4-bromothiophen-2-yl)-N,N-diethyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is CCN(CC)C(=O)C1=C(C)NC(=S)N[C@H]1c1cc(Br)cs1.
What is the InChIKey of (4R)-4-(4-bromothiophen-2-yl)-N,N-diethyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The InChIKey is XCGJZHDJHBKIHF-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H18BrN3OS2/c1-4-18(5-2)13(19)11-8(3)16-14(20)17-12(11)10-6-9(15)7-21-10/h6-7,12H,4-5H2,1-3H3,(H2,16,17,20)/t12-/m0/s1.
What are the key properties of (4R)-4-(4-bromothiophen-2-yl)-N,N-diethyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
(4R)-4-(4-bromothiophen-2-yl)-N,N-diethyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 388.36 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(4-bromothiophen-2-yl)-N,N-diethyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 8871941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).