2-[2-(3-methoxyphenyl)ethylamino]pyrimidine-4-carbothioamide

C14H16N4OS — CID 107854625

IUPAC2-[2-(3-methoxyphenyl)ethylamino]pyrimidine-4-carbothioamide
SMILESCOc1cccc(CCNc2nccc(C(N)=S)n2)c1
InChIInChI=1S/C14H16N4OS/c1-19-11-4-2-3-10(9-11)5-7-16-14-17-8-6-12(18-14)13(15)20/h2-4,6,8-9H,5,7H2,1H3,(H2,15,20)(H,16,17,18)
InChIKeyQVVYPTHTZRVYPT-UHFFFAOYSA-N
MW288.38 g/mol
LogP1.77
Rot. Bonds6

About 2-[2-(3-methoxyphenyl)ethylamino]pyrimidine-4-carbothioamide

2-[2-(3-methoxyphenyl)ethylamino]pyrimidine-4-carbothioamide (PubChem CID 107854625) has the molecular formula C14H16N4OS and a molecular weight of 288.38 g/mol. Its IUPAC name is 2-[2-(3-methoxyphenyl)ethylamino]pyrimidine-4-carbothioamide.

Molecular Properties

Compound Name2-[2-(3-methoxyphenyl)ethylamino]pyrimidine-4-carbothioamide
PubChem CID107854625
Molecular FormulaC14H16N4OS
Molecular Weight288.38 g/mol
Exact Mass288.10
IUPAC Name2-[2-(3-methoxyphenyl)ethylamino]pyrimidine-4-carbothioamide
SMILESCOc1cccc(CCNc2nccc(C(N)=S)n2)c1
InChIInChI=1S/C14H16N4OS/c1-19-11-4-2-3-10(9-11)5-7-16-14-17-8-6-12(18-14)13(15)20/h2-4,6,8-9H,5,7H2,1H3,(H2,15,20)(H,16,17,18)
InChIKeyQVVYPTHTZRVYPT-UHFFFAOYSA-N
XLogP1.77
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.38
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-methoxyphenyl)ethylamino]pyrimidine-4-carbothioamide
CID 107546276
N-(4-methoxyphenyl)-2-[2-(3-methoxyphenyl)ethylamino]pyrimidine-4-carboxamide
CID 109308723
N,N-diethyl-2-[2-(3-methoxyphenyl)ethylamino]pyrimidine-4-carboxamide
CID 109308681
N-[2-(3-methoxyphenyl)ethyl]-2-(3-phenylpropylamino)pyrimidine-4-carboxamide
CID 109308746
2-[2-(3-methoxyphenyl)ethylamino]-N-pentylpyrimidine-4-carboxamide
CID 109308686
4-N-tert-butyl-2-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112895252
4-N-[2-(3-methoxyphenyl)ethyl]-2-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112895126
4-N-(4-methoxyphenyl)-2-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112895302
2-[2-(3-methoxyphenyl)ethylamino]-N-methyl-N-(2-pyridin-4-ylethyl)pyrimidine-4-carboxamide
CID 109308678
N-[2-(3-methoxyphenyl)ethyl]-2-(pyridin-4-ylmethylamino)pyrimidine-4-carboxamide
CID 109307461
3,4-dihydro-1H-isoquinolin-2-yl-[2-[2-(3-methoxyphenyl)ethylamino]pyrimidin-4-yl]methanone
CID 109308091
2-[2-(4-fluorophenyl)ethylamino]pyrimidine-4-carbothioamide
CID 107546230

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methoxyphenyl)ethylamino]pyrimidine-4-carbothioamide?
The IUPAC name of 2-[2-(3-methoxyphenyl)ethylamino]pyrimidine-4-carbothioamide (CID 107854625) is 2-[2-(3-methoxyphenyl)ethylamino]pyrimidine-4-carbothioamide.
What is the SMILES notation for 2-[2-(3-methoxyphenyl)ethylamino]pyrimidine-4-carbothioamide?
The canonical SMILES for 2-[2-(3-methoxyphenyl)ethylamino]pyrimidine-4-carbothioamide is COc1cccc(CCNc2nccc(C(N)=S)n2)c1.
What is the InChIKey of 2-[2-(3-methoxyphenyl)ethylamino]pyrimidine-4-carbothioamide?
The InChIKey is QVVYPTHTZRVYPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4OS/c1-19-11-4-2-3-10(9-11)5-7-16-14-17-8-6-12(18-14)13(15)20/h2-4,6,8-9H,5,7H2,1H3,(H2,15,20)(H,16,17,18).
What are the key properties of 2-[2-(3-methoxyphenyl)ethylamino]pyrimidine-4-carbothioamide?
2-[2-(3-methoxyphenyl)ethylamino]pyrimidine-4-carbothioamide has a molecular weight of 288.38 g/mol, XLogP of 1.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methoxyphenyl)ethylamino]pyrimidine-4-carbothioamide is sourced from PubChem (CID 107854625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).