1-cyclopentyl-3-(4,6-dipyrrolidin-1-ylpyrimidin-2-yl)thiourea

C18H28N6S — CID 100790650

IUPAC1-cyclopentyl-3-(4,6-dipyrrolidin-1-ylpyrimidin-2-yl)thiourea
SMILESS=C(Nc1nc(N2CCCC2)cc(N2CCCC2)n1)NC1CCCC1
InChIInChI=1S/C18H28N6S/c25-18(19-14-7-1-2-8-14)22-17-20-15(23-9-3-4-10-23)13-16(21-17)24-11-5-6-12-24/h13-14H,1-12H2,(H2,19,20,21,22,25)
InChIKeyIASHBGUDFRQLFB-UHFFFAOYSA-N
MW360.53 g/mol
LogP2.91
Rot. Bonds4

About 1-cyclopentyl-3-(4,6-dipyrrolidin-1-ylpyrimidin-2-yl)thiourea

1-cyclopentyl-3-(4,6-dipyrrolidin-1-ylpyrimidin-2-yl)thiourea (PubChem CID 100790650) has the molecular formula C18H28N6S and a molecular weight of 360.53 g/mol. Its IUPAC name is 1-cyclopentyl-3-(4,6-dipyrrolidin-1-ylpyrimidin-2-yl)thiourea.

Molecular Properties

Compound Name1-cyclopentyl-3-(4,6-dipyrrolidin-1-ylpyrimidin-2-yl)thiourea
PubChem CID100790650
Molecular FormulaC18H28N6S
Molecular Weight360.53 g/mol
Exact Mass360.21
IUPAC Name1-cyclopentyl-3-(4,6-dipyrrolidin-1-ylpyrimidin-2-yl)thiourea
SMILESS=C(Nc1nc(N2CCCC2)cc(N2CCCC2)n1)NC1CCCC1
InChIInChI=1S/C18H28N6S/c25-18(19-14-7-1-2-8-14)22-17-20-15(23-9-3-4-10-23)13-16(21-17)24-11-5-6-12-24/h13-14H,1-12H2,(H2,19,20,21,22,25)
InChIKeyIASHBGUDFRQLFB-UHFFFAOYSA-N
XLogP2.91
TPSA56.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.53
LogP ≤ 52.91
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

1-cyclopropyl-3-[4,6-di(piperidin-1-yl)pyrimidin-2-yl]thiourea
CID 100790392
1-[4-(azepan-1-yl)-6-methylpyrimidin-2-yl]-3-cyclohexylthiourea
CID 100791095
1-[4-(azepan-1-yl)-6-chloropyrimidin-2-yl]-3-cyclohexylthiourea
CID 100791148
1-cyclopentyl-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
CID 100790656
1-cyclopentyl-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
CID 100790659
1-cyclohexyl-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
CID 100790916
1-cyclohexyl-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]thiourea
CID 100790942
1-[4-(azepan-1-yl)-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-cycloheptylthiourea
CID 100791278
1-cyclohexyl-3-[4-(3,5-dimethylpiperidin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]thiourea
CID 133180086
1-cyclohexyl-3-[4-(2-methylpiperidin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
CID 133180082
1-cyclohexyl-3-[4-piperidin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
CID 100791103
1-[4-(azepan-1-yl)-6-methoxypyrimidin-2-yl]-3-cycloheptylthiourea
CID 100791165

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-3-(4,6-dipyrrolidin-1-ylpyrimidin-2-yl)thiourea?
The IUPAC name of 1-cyclopentyl-3-(4,6-dipyrrolidin-1-ylpyrimidin-2-yl)thiourea (CID 100790650) is 1-cyclopentyl-3-(4,6-dipyrrolidin-1-ylpyrimidin-2-yl)thiourea.
What is the SMILES notation for 1-cyclopentyl-3-(4,6-dipyrrolidin-1-ylpyrimidin-2-yl)thiourea?
The canonical SMILES for 1-cyclopentyl-3-(4,6-dipyrrolidin-1-ylpyrimidin-2-yl)thiourea is S=C(Nc1nc(N2CCCC2)cc(N2CCCC2)n1)NC1CCCC1.
What is the InChIKey of 1-cyclopentyl-3-(4,6-dipyrrolidin-1-ylpyrimidin-2-yl)thiourea?
The InChIKey is IASHBGUDFRQLFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6S/c25-18(19-14-7-1-2-8-14)22-17-20-15(23-9-3-4-10-23)13-16(21-17)24-11-5-6-12-24/h13-14H,1-12H2,(H2,19,20,21,22,25).
What are the key properties of 1-cyclopentyl-3-(4,6-dipyrrolidin-1-ylpyrimidin-2-yl)thiourea?
1-cyclopentyl-3-(4,6-dipyrrolidin-1-ylpyrimidin-2-yl)thiourea has a molecular weight of 360.53 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-3-(4,6-dipyrrolidin-1-ylpyrimidin-2-yl)thiourea is sourced from PubChem (CID 100790650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).