(4S)-4-(5-bromo-2,3-dimethoxyphenyl)-N,N,6-trimethyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide

C16H20BrN3O3S — CID 988535

IUPAC(4S)-4-(5-bromo-2,3-dimethoxyphenyl)-N,N,6-trimethyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCOc1cc(Br)cc([C@@H]2NC(=S)NC(C)=C2C(=O)N(C)C)c1OC
InChIInChI=1S/C16H20BrN3O3S/c1-8-12(15(21)20(2)3)13(19-16(24)18-8)10-6-9(17)7-11(22-4)14(10)23-5/h6-7,13H,1-5H3,(H2,18,19,24)/t13-/m0/s1
InChIKeyJPNDXXYCDXTLRH-ZDUSSCGKSA-N
MW414.33 g/mol
LogP2.35
Rot. Bonds4

About (4S)-4-(5-bromo-2,3-dimethoxyphenyl)-N,N,6-trimethyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide

(4S)-4-(5-bromo-2,3-dimethoxyphenyl)-N,N,6-trimethyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 988535) has the molecular formula C16H20BrN3O3S and a molecular weight of 414.33 g/mol. Its IUPAC name is (4S)-4-(5-bromo-2,3-dimethoxyphenyl)-N,N,6-trimethyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name(4S)-4-(5-bromo-2,3-dimethoxyphenyl)-N,N,6-trimethyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
PubChem CID988535
Molecular FormulaC16H20BrN3O3S
Molecular Weight414.33 g/mol
Exact Mass413.04
IUPAC Name(4S)-4-(5-bromo-2,3-dimethoxyphenyl)-N,N,6-trimethyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCOc1cc(Br)cc([C@@H]2NC(=S)NC(C)=C2C(=O)N(C)C)c1OC
InChIInChI=1S/C16H20BrN3O3S/c1-8-12(15(21)20(2)3)13(19-16(24)18-8)10-6-9(17)7-11(22-4)14(10)23-5/h6-7,13H,1-5H3,(H2,18,19,24)/t13-/m0/s1
InChIKeyJPNDXXYCDXTLRH-ZDUSSCGKSA-N
XLogP2.35
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.33
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(5-bromo-2,3-dimethoxyphenyl)-N,N,6-trimethyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The IUPAC name of (4S)-4-(5-bromo-2,3-dimethoxyphenyl)-N,N,6-trimethyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 988535) is (4S)-4-(5-bromo-2,3-dimethoxyphenyl)-N,N,6-trimethyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for (4S)-4-(5-bromo-2,3-dimethoxyphenyl)-N,N,6-trimethyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The canonical SMILES for (4S)-4-(5-bromo-2,3-dimethoxyphenyl)-N,N,6-trimethyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is COc1cc(Br)cc([C@@H]2NC(=S)NC(C)=C2C(=O)N(C)C)c1OC.
What is the InChIKey of (4S)-4-(5-bromo-2,3-dimethoxyphenyl)-N,N,6-trimethyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The InChIKey is JPNDXXYCDXTLRH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H20BrN3O3S/c1-8-12(15(21)20(2)3)13(19-16(24)18-8)10-6-9(17)7-11(22-4)14(10)23-5/h6-7,13H,1-5H3,(H2,18,19,24)/t13-/m0/s1.
What are the key properties of (4S)-4-(5-bromo-2,3-dimethoxyphenyl)-N,N,6-trimethyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
(4S)-4-(5-bromo-2,3-dimethoxyphenyl)-N,N,6-trimethyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 414.33 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(5-bromo-2,3-dimethoxyphenyl)-N,N,6-trimethyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 988535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).