2-[bis(2-hydroxyethyl)amino]pyrimidine-4-carbothioamide

C9H14N4O2S — CID 107546750

IUPAC2-[bis(2-hydroxyethyl)amino]pyrimidine-4-carbothioamide
SMILESNC(=S)c1ccnc(N(CCO)CCO)n1
InChIInChI=1S/C9H14N4O2S/c10-8(16)7-1-2-11-9(12-7)13(3-5-14)4-6-15/h1-2,14-15H,3-6H2,(H2,10,16)
InChIKeyPNVFQSJUIWHYFR-UHFFFAOYSA-N
MW242.30 g/mol
LogP-1.10
Rot. Bonds6

About 2-[bis(2-hydroxyethyl)amino]pyrimidine-4-carbothioamide

2-[bis(2-hydroxyethyl)amino]pyrimidine-4-carbothioamide (PubChem CID 107546750) has the molecular formula C9H14N4O2S and a molecular weight of 242.30 g/mol. Its IUPAC name is 2-[bis(2-hydroxyethyl)amino]pyrimidine-4-carbothioamide.

Molecular Properties

Compound Name2-[bis(2-hydroxyethyl)amino]pyrimidine-4-carbothioamide
PubChem CID107546750
Molecular FormulaC9H14N4O2S
Molecular Weight242.30 g/mol
Exact Mass242.08
IUPAC Name2-[bis(2-hydroxyethyl)amino]pyrimidine-4-carbothioamide
SMILESNC(=S)c1ccnc(N(CCO)CCO)n1
InChIInChI=1S/C9H14N4O2S/c10-8(16)7-1-2-11-9(12-7)13(3-5-14)4-6-15/h1-2,14-15H,3-6H2,(H2,10,16)
InChIKeyPNVFQSJUIWHYFR-UHFFFAOYSA-N
XLogP-1.10
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 5-1.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(dimethylamino)ethyl-methylamino]pyrimidine-4-carbothioamide
CID 107547487
2-[cyclobutyl(3-hydroxypropyl)amino]pyrimidine-4-carbothioamide
CID 107548195
2-[ethyl(2-ethylbutyl)amino]pyrimidine-4-carbothioamide
CID 107546820
N'-hydroxy-2-[2-hydroxyethyl(2-methoxyethyl)amino]pyrimidine-4-carboximidamide
CID 136906918
2-[methyl(3-methylbutyl)amino]pyrimidine-4-carbothioamide
CID 107546802
2-[ethyl-[(6-methyl-2-pyridinyl)methyl]amino]pyrimidine-4-carbothioamide
CID 107547773
2-[methyl(2-phenylethyl)amino]pyrimidine-4-carbothioamide
CID 107547637
2-[2-hydroxyethyl(pyrimidin-2-yl)amino]ethanol
CID 61234744
2-[methyl(1-methylsulfanylpropan-2-yl)amino]pyrimidine-4-carbothioamide
CID 107547939
2-[2-methoxyethyl(1-methoxypropan-2-yl)amino]pyrimidine-4-carbothioamide
CID 107547062
2-[cyclopropyl(3-methylbutyl)amino]pyrimidine-4-carbothioamide
CID 107547067
6-[benzyl(2-hydroxyethyl)amino]pyridine-2-carbothioamide
CID 64593716

Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-hydroxyethyl)amino]pyrimidine-4-carbothioamide?
The IUPAC name of 2-[bis(2-hydroxyethyl)amino]pyrimidine-4-carbothioamide (CID 107546750) is 2-[bis(2-hydroxyethyl)amino]pyrimidine-4-carbothioamide.
What is the SMILES notation for 2-[bis(2-hydroxyethyl)amino]pyrimidine-4-carbothioamide?
The canonical SMILES for 2-[bis(2-hydroxyethyl)amino]pyrimidine-4-carbothioamide is NC(=S)c1ccnc(N(CCO)CCO)n1.
What is the InChIKey of 2-[bis(2-hydroxyethyl)amino]pyrimidine-4-carbothioamide?
The InChIKey is PNVFQSJUIWHYFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O2S/c10-8(16)7-1-2-11-9(12-7)13(3-5-14)4-6-15/h1-2,14-15H,3-6H2,(H2,10,16).
What are the key properties of 2-[bis(2-hydroxyethyl)amino]pyrimidine-4-carbothioamide?
2-[bis(2-hydroxyethyl)amino]pyrimidine-4-carbothioamide has a molecular weight of 242.30 g/mol, XLogP of -1.10, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2-hydroxyethyl)amino]pyrimidine-4-carbothioamide is sourced from PubChem (CID 107546750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).