7H-pyrrolo[2,3-d]pyrimidine-5-carbothioamide

C7H6N4S — CID 19431529

IUPAC7H-pyrrolo[2,3-d]pyrimidine-5-carbothioamide
SMILESNC(=S)c1c[nH]c2ncncc12
InChIInChI=1S/C7H6N4S/c8-6(12)4-2-10-7-5(4)1-9-3-11-7/h1-3H,(H2,8,12)(H,9,10,11)
InChIKeyIQGRKVBHCRCUPS-UHFFFAOYSA-N
MW178.22 g/mol
LogP0.59
Rot. Bonds1

About 7H-pyrrolo[2,3-d]pyrimidine-5-carbothioamide

7H-pyrrolo[2,3-d]pyrimidine-5-carbothioamide (PubChem CID 19431529) has the molecular formula C7H6N4S and a molecular weight of 178.22 g/mol. Its IUPAC name is 7H-pyrrolo[2,3-d]pyrimidine-5-carbothioamide.

Molecular Properties

Compound Name7H-pyrrolo[2,3-d]pyrimidine-5-carbothioamide
PubChem CID19431529
Molecular FormulaC7H6N4S
Molecular Weight178.22 g/mol
Exact Mass178.03
IUPAC Name7H-pyrrolo[2,3-d]pyrimidine-5-carbothioamide
SMILESNC(=S)c1c[nH]c2ncncc12
InChIInChI=1S/C7H6N4S/c8-6(12)4-2-10-7-5(4)1-9-3-11-7/h1-3H,(H2,8,12)(H,9,10,11)
InChIKeyIQGRKVBHCRCUPS-UHFFFAOYSA-N
XLogP0.59
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.22
LogP ≤ 50.59
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

7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile;hydrochloride
CID 174939516
7H-pyrrolo[2,3-d]pyrimidin-5-yl-(2,2,5-trimethylpyrrolidin-1-yl)methanone
CID 136559584
5-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-1,3,4-thiadiazol-2-amine
CID 135985614
5-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrazolo[1,5-a]pyridine-3-carboxamide
CID 175879498
4-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carbothioamide
CID 112755498
N-[1-(5-ethyl-1,3-thiazol-2-yl)ethyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 167753097
2-[(5-carbamothioylpyrimidin-4-yl)amino]acetamide
CID 130541201
1,1,1-trifluoro-N-[2-fluoro-3-(7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]methanesulfonamide
CID 44512105
5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carboxamide;ethane
CID 153389354
ethane;5-fluoro-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
CID 155733447
5-pyrrolidin-3-yl-7H-pyrrolo[2,3-d]pyrimidine
CID 82655819
N-(6-oxaspiro[3.5]nonan-7-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 166269415

Frequently Asked Questions

What is the IUPAC name of 7H-pyrrolo[2,3-d]pyrimidine-5-carbothioamide?
The IUPAC name of 7H-pyrrolo[2,3-d]pyrimidine-5-carbothioamide (CID 19431529) is 7H-pyrrolo[2,3-d]pyrimidine-5-carbothioamide.
What is the SMILES notation for 7H-pyrrolo[2,3-d]pyrimidine-5-carbothioamide?
The canonical SMILES for 7H-pyrrolo[2,3-d]pyrimidine-5-carbothioamide is NC(=S)c1c[nH]c2ncncc12.
What is the InChIKey of 7H-pyrrolo[2,3-d]pyrimidine-5-carbothioamide?
The InChIKey is IQGRKVBHCRCUPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N4S/c8-6(12)4-2-10-7-5(4)1-9-3-11-7/h1-3H,(H2,8,12)(H,9,10,11).
What are the key properties of 7H-pyrrolo[2,3-d]pyrimidine-5-carbothioamide?
7H-pyrrolo[2,3-d]pyrimidine-5-carbothioamide has a molecular weight of 178.22 g/mol, XLogP of 0.59, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7H-pyrrolo[2,3-d]pyrimidine-5-carbothioamide is sourced from PubChem (CID 19431529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).