[4-(5-butylpyrimidin-2-yl)phenyl]carbamodithioic acid;N,N-diethylethanamine

C21H32N4S2 — CID 173389581

IUPAC[4-(5-butylpyrimidin-2-yl)phenyl]carbamodithioic acid;N,N-diethylethanamine
SMILESCCCCc1cnc(-c2ccc(NC(=S)S)cc2)nc1.CCN(CC)CC
InChIInChI=1S/C15H17N3S2.C6H15N/c1-2-3-4-11-9-16-14(17-10-11)12-5-7-13(8-6-12)18-15(19)20;1-4-7(5-2)6-3/h5-10H,2-4H2,1H3,(H2,18,19,20);4-6H2,1-3H3
InChIKeyNWLAPWGJGZPOHC-UHFFFAOYSA-N
MW404.65 g/mol
LogP5.46
Rot. Bonds8

About [4-(5-butylpyrimidin-2-yl)phenyl]carbamodithioic acid;N,N-diethylethanamine

[4-(5-butylpyrimidin-2-yl)phenyl]carbamodithioic acid;N,N-diethylethanamine (PubChem CID 173389581) has the molecular formula C21H32N4S2 and a molecular weight of 404.65 g/mol. Its IUPAC name is [4-(5-butylpyrimidin-2-yl)phenyl]carbamodithioic acid;N,N-diethylethanamine.

Molecular Properties

Compound Name[4-(5-butylpyrimidin-2-yl)phenyl]carbamodithioic acid;N,N-diethylethanamine
PubChem CID173389581
Molecular FormulaC21H32N4S2
Molecular Weight404.65 g/mol
Exact Mass404.21
IUPAC Name[4-(5-butylpyrimidin-2-yl)phenyl]carbamodithioic acid;N,N-diethylethanamine
SMILESCCCCc1cnc(-c2ccc(NC(=S)S)cc2)nc1.CCN(CC)CC
InChIInChI=1S/C15H17N3S2.C6H15N/c1-2-3-4-11-9-16-14(17-10-11)12-5-7-13(8-6-12)18-15(19)20;1-4-7(5-2)6-3/h5-10H,2-4H2,1H3,(H2,18,19,20);4-6H2,1-3H3
InChIKeyNWLAPWGJGZPOHC-UHFFFAOYSA-N
XLogP5.46
TPSA41.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.65
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

5-butyl-2-(4-butylphenyl)pyrimidine
CID 614558
2-(4-butylphenyl)-5-propylpyrimidine
CID 611185
2-[4-(4-butylphenyl)phenyl]-5-propylpyrimidine
CID 20625407
5-heptyl-2-(4-tridecylphenyl)pyrimidine
CID 139803426
2-(4-decylphenyl)-5-pentadecylpyrimidine
CID 139803474
2-(4-dodecylphenyl)-5-pentadecylpyrimidine
CID 139803541
5-hexyl-2-(4-nonylphenyl)pyrimidine
CID 14227569
5-tetradecyl-2-(4-tridecylphenyl)pyrimidine
CID 139803490
5-dodecyl-2-(4-hexylphenyl)pyrimidine
CID 139803450
5-octyl-2-(4-octylphenyl)pyrimidine
CID 18544772
2-[4-(4-hexylphenyl)phenyl]-5-octylpyrimidine
CID 14178029
5-heptyl-2-[4-[2-(4-hexylphenyl)ethyl]phenyl]pyrimidine
CID 19992784

Frequently Asked Questions

What is the IUPAC name of [4-(5-butylpyrimidin-2-yl)phenyl]carbamodithioic acid;N,N-diethylethanamine?
The IUPAC name of [4-(5-butylpyrimidin-2-yl)phenyl]carbamodithioic acid;N,N-diethylethanamine (CID 173389581) is [4-(5-butylpyrimidin-2-yl)phenyl]carbamodithioic acid;N,N-diethylethanamine.
What is the SMILES notation for [4-(5-butylpyrimidin-2-yl)phenyl]carbamodithioic acid;N,N-diethylethanamine?
The canonical SMILES for [4-(5-butylpyrimidin-2-yl)phenyl]carbamodithioic acid;N,N-diethylethanamine is CCCCc1cnc(-c2ccc(NC(=S)S)cc2)nc1.CCN(CC)CC.
What is the InChIKey of [4-(5-butylpyrimidin-2-yl)phenyl]carbamodithioic acid;N,N-diethylethanamine?
The InChIKey is NWLAPWGJGZPOHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3S2.C6H15N/c1-2-3-4-11-9-16-14(17-10-11)12-5-7-13(8-6-12)18-15(19)20;1-4-7(5-2)6-3/h5-10H,2-4H2,1H3,(H2,18,19,20);4-6H2,1-3H3.
What are the key properties of [4-(5-butylpyrimidin-2-yl)phenyl]carbamodithioic acid;N,N-diethylethanamine?
[4-(5-butylpyrimidin-2-yl)phenyl]carbamodithioic acid;N,N-diethylethanamine has a molecular weight of 404.65 g/mol, XLogP of 5.46, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-butylpyrimidin-2-yl)phenyl]carbamodithioic acid;N,N-diethylethanamine is sourced from PubChem (CID 173389581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).