1H-indol-3-yl 4-amino-6-(cyclopentylamino)pyrimidine-5-carboximidothioate

C18H20N6S — CID 145372051

IUPAC1H-indol-3-yl 4-amino-6-(cyclopentylamino)pyrimidine-5-carboximidothioate
SMILES[H]/N=C(/Sc1c[nH]c2ccccc12)c1c(N)ncnc1NC1CCCC1
InChIInChI=1S/C18H20N6S/c19-16-15(18(23-10-22-16)24-11-5-1-2-6-11)17(20)25-14-9-21-13-8-4-3-7-12(13)14/h3-4,7-11,20-21H,1-2,5-6H2,(H3,19,22,23,24)/b20-17+
InChIKeyAJBKUCVFWJBSHC-LVZFUZTISA-N
MW352.47 g/mol
LogP4.01
Rot. Bonds4

About 1H-indol-3-yl 4-amino-6-(cyclopentylamino)pyrimidine-5-carboximidothioate

1H-indol-3-yl 4-amino-6-(cyclopentylamino)pyrimidine-5-carboximidothioate (PubChem CID 145372051) has the molecular formula C18H20N6S and a molecular weight of 352.47 g/mol. Its IUPAC name is 1H-indol-3-yl 4-amino-6-(cyclopentylamino)pyrimidine-5-carboximidothioate.

Molecular Properties

Compound Name1H-indol-3-yl 4-amino-6-(cyclopentylamino)pyrimidine-5-carboximidothioate
PubChem CID145372051
Molecular FormulaC18H20N6S
Molecular Weight352.47 g/mol
Exact Mass352.15
IUPAC Name1H-indol-3-yl 4-amino-6-(cyclopentylamino)pyrimidine-5-carboximidothioate
SMILES[H]/N=C(/Sc1c[nH]c2ccccc12)c1c(N)ncnc1NC1CCCC1
InChIInChI=1S/C18H20N6S/c19-16-15(18(23-10-22-16)24-11-5-1-2-6-11)17(20)25-14-9-21-13-8-4-3-7-12(13)14/h3-4,7-11,20-21H,1-2,5-6H2,(H3,19,22,23,24)/b20-17+
InChIKeyAJBKUCVFWJBSHC-LVZFUZTISA-N
XLogP4.01
TPSA103.47 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.47
LogP ≤ 54.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-N-cyclopentyl-5-ethanimidoylpyrimidine-4,6-diamine
CID 145120459
4-N-cyclohexyl-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine
CID 143074013
4-N-cyclohexyl-5-ethanimidoylpyrimidine-4,6-diamine;ethane;morpholine
CID 143087711
5-(4-phenoxybenzenecarboximidoyl)-4-N-piperidin-4-ylpyrimidine-4,6-diamine
CID 145124668
4-N-cyclohexyl-5-[3-[2-methyl-5-(methylamino)phenyl]prop-2-ynimidoyl]pyrimidine-4,6-diamine
CID 145120305
4-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]-N'-hydroxycyclohexane-1-carboximidamide
CID 143087704
(E)-4-[4-amino-6-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-4-iminobut-2-en-1-ol
CID 144832490
4-N-cyclopentyl-5-(2-methyl-1,3-benzothiazole-6-carboximidoyl)pyrimidine-4,6-diamine
CID 91258608
4-amino-6-[(1-methylpiperidin-3-yl)amino]pyrimidine-5-carboximidoyl bromide
CID 146520719
6-N-cycloheptyl-4-N-cyclopentylpyrimidine-4,5,6-triamine
CID 19153951
S-(1H-indol-3-yl) carbamothioate
CID 118129188
4-N-cyclobutyl-5-ethylpyrimidine-4,6-diamine
CID 80827503

Frequently Asked Questions

What is the IUPAC name of 1H-indol-3-yl 4-amino-6-(cyclopentylamino)pyrimidine-5-carboximidothioate?
The IUPAC name of 1H-indol-3-yl 4-amino-6-(cyclopentylamino)pyrimidine-5-carboximidothioate (CID 145372051) is 1H-indol-3-yl 4-amino-6-(cyclopentylamino)pyrimidine-5-carboximidothioate.
What is the SMILES notation for 1H-indol-3-yl 4-amino-6-(cyclopentylamino)pyrimidine-5-carboximidothioate?
The canonical SMILES for 1H-indol-3-yl 4-amino-6-(cyclopentylamino)pyrimidine-5-carboximidothioate is [H]/N=C(/Sc1c[nH]c2ccccc12)c1c(N)ncnc1NC1CCCC1.
What is the InChIKey of 1H-indol-3-yl 4-amino-6-(cyclopentylamino)pyrimidine-5-carboximidothioate?
The InChIKey is AJBKUCVFWJBSHC-LVZFUZTISA-N. The full InChI is InChI=1S/C18H20N6S/c19-16-15(18(23-10-22-16)24-11-5-1-2-6-11)17(20)25-14-9-21-13-8-4-3-7-12(13)14/h3-4,7-11,20-21H,1-2,5-6H2,(H3,19,22,23,24)/b20-17+.
What are the key properties of 1H-indol-3-yl 4-amino-6-(cyclopentylamino)pyrimidine-5-carboximidothioate?
1H-indol-3-yl 4-amino-6-(cyclopentylamino)pyrimidine-5-carboximidothioate has a molecular weight of 352.47 g/mol, XLogP of 4.01, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-indol-3-yl 4-amino-6-(cyclopentylamino)pyrimidine-5-carboximidothioate is sourced from PubChem (CID 145372051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).