2-(2,3-dihydro-1H-inden-5-ylamino)pyrimidine-4-carbothioamide

C14H14N4S — CID 107546320

IUPAC2-(2,3-dihydro-1H-inden-5-ylamino)pyrimidine-4-carbothioamide
SMILESNC(=S)c1ccnc(Nc2ccc3c(c2)CCC3)n1
InChIInChI=1S/C14H14N4S/c15-13(19)12-6-7-16-14(18-12)17-11-5-4-9-2-1-3-10(9)8-11/h4-8H,1-3H2,(H2,15,19)(H,16,17,18)
InChIKeyFSJWPOGZVSALSG-UHFFFAOYSA-N
MW270.36 g/mol
LogP2.34
Rot. Bonds3

About 2-(2,3-dihydro-1H-inden-5-ylamino)pyrimidine-4-carbothioamide

2-(2,3-dihydro-1H-inden-5-ylamino)pyrimidine-4-carbothioamide (PubChem CID 107546320) has the molecular formula C14H14N4S and a molecular weight of 270.36 g/mol. Its IUPAC name is 2-(2,3-dihydro-1H-inden-5-ylamino)pyrimidine-4-carbothioamide.

Molecular Properties

Compound Name2-(2,3-dihydro-1H-inden-5-ylamino)pyrimidine-4-carbothioamide
PubChem CID107546320
Molecular FormulaC14H14N4S
Molecular Weight270.36 g/mol
Exact Mass270.09
IUPAC Name2-(2,3-dihydro-1H-inden-5-ylamino)pyrimidine-4-carbothioamide
SMILESNC(=S)c1ccnc(Nc2ccc3c(c2)CCC3)n1
InChIInChI=1S/C14H14N4S/c15-13(19)12-6-7-16-14(18-12)17-11-5-4-9-2-1-3-10(9)8-11/h4-8H,1-3H2,(H2,15,19)(H,16,17,18)
InChIKeyFSJWPOGZVSALSG-UHFFFAOYSA-N
XLogP2.34
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.36
LogP ≤ 52.34
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 2-(2,3-dihydro-1H-inden-5-ylamino)pyrimidine-4-carbothioamide?
The IUPAC name of 2-(2,3-dihydro-1H-inden-5-ylamino)pyrimidine-4-carbothioamide (CID 107546320) is 2-(2,3-dihydro-1H-inden-5-ylamino)pyrimidine-4-carbothioamide.
What is the SMILES notation for 2-(2,3-dihydro-1H-inden-5-ylamino)pyrimidine-4-carbothioamide?
The canonical SMILES for 2-(2,3-dihydro-1H-inden-5-ylamino)pyrimidine-4-carbothioamide is NC(=S)c1ccnc(Nc2ccc3c(c2)CCC3)n1.
What is the InChIKey of 2-(2,3-dihydro-1H-inden-5-ylamino)pyrimidine-4-carbothioamide?
The InChIKey is FSJWPOGZVSALSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4S/c15-13(19)12-6-7-16-14(18-12)17-11-5-4-9-2-1-3-10(9)8-11/h4-8H,1-3H2,(H2,15,19)(H,16,17,18).
What are the key properties of 2-(2,3-dihydro-1H-inden-5-ylamino)pyrimidine-4-carbothioamide?
2-(2,3-dihydro-1H-inden-5-ylamino)pyrimidine-4-carbothioamide has a molecular weight of 270.36 g/mol, XLogP of 2.34, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1H-inden-5-ylamino)pyrimidine-4-carbothioamide is sourced from PubChem (CID 107546320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).