1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-benzyl-1-butylthiourea

C20H29N5O2S — CID 9093424

IUPAC1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-benzyl-1-butylthiourea
SMILESCCCCN(C(=S)NCc1ccccc1)c1c(N)n(CCCC)c(=O)[nH]c1=O
InChIInChI=1S/C20H29N5O2S/c1-3-5-12-24(20(28)22-14-15-10-8-7-9-11-15)16-17(21)25(13-6-4-2)19(27)23-18(16)26/h7-11H,3-6,12-14,21H2,1-2H3,(H,22,28)(H,23,26,27)
InChIKeyVDYNAMJGURZUME-UHFFFAOYSA-N
MW403.55 g/mol
LogP2.60
Rot. Bonds9

About 1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-benzyl-1-butylthiourea

1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-benzyl-1-butylthiourea (PubChem CID 9093424) has the molecular formula C20H29N5O2S and a molecular weight of 403.55 g/mol. Its IUPAC name is 1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-benzyl-1-butylthiourea.

Molecular Properties

Compound Name1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-benzyl-1-butylthiourea
PubChem CID9093424
Molecular FormulaC20H29N5O2S
Molecular Weight403.55 g/mol
Exact Mass403.20
IUPAC Name1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-benzyl-1-butylthiourea
SMILESCCCCN(C(=S)NCc1ccccc1)c1c(N)n(CCCC)c(=O)[nH]c1=O
InChIInChI=1S/C20H29N5O2S/c1-3-5-12-24(20(28)22-14-15-10-8-7-9-11-15)16-17(21)25(13-6-4-2)19(27)23-18(16)26/h7-11H,3-6,12-14,21H2,1-2H3,(H,22,28)(H,23,26,27)
InChIKeyVDYNAMJGURZUME-UHFFFAOYSA-N
XLogP2.60
TPSA96.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-benzyl-1-butylthiourea?
The IUPAC name of 1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-benzyl-1-butylthiourea (CID 9093424) is 1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-benzyl-1-butylthiourea.
What is the SMILES notation for 1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-benzyl-1-butylthiourea?
The canonical SMILES for 1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-benzyl-1-butylthiourea is CCCCN(C(=S)NCc1ccccc1)c1c(N)n(CCCC)c(=O)[nH]c1=O.
What is the InChIKey of 1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-benzyl-1-butylthiourea?
The InChIKey is VDYNAMJGURZUME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O2S/c1-3-5-12-24(20(28)22-14-15-10-8-7-9-11-15)16-17(21)25(13-6-4-2)19(27)23-18(16)26/h7-11H,3-6,12-14,21H2,1-2H3,(H,22,28)(H,23,26,27).
What are the key properties of 1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-benzyl-1-butylthiourea?
1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-benzyl-1-butylthiourea has a molecular weight of 403.55 g/mol, XLogP of 2.60, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-benzyl-1-butylthiourea is sourced from PubChem (CID 9093424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).