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

C19H27N5O3S — CID 9093441

IUPAC1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-benzyl-1-(2-methoxyethyl)thiourea
SMILESCCCCn1c(N)c(N(CCOC)C(=S)NCc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C19H27N5O3S/c1-3-4-10-24-16(20)15(17(25)22-18(24)26)23(11-12-27-2)19(28)21-13-14-8-6-5-7-9-14/h5-9H,3-4,10-13,20H2,1-2H3,(H,21,28)(H,22,25,26)
InChIKeyCNKJPALPYIDXPY-UHFFFAOYSA-N
MW405.52 g/mol
LogP1.45
Rot. Bonds9

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

1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-benzyl-1-(2-methoxyethyl)thiourea (PubChem CID 9093441) has the molecular formula C19H27N5O3S and a molecular weight of 405.52 g/mol. Its IUPAC name is 1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-benzyl-1-(2-methoxyethyl)thiourea.

Molecular Properties

Compound Name1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-benzyl-1-(2-methoxyethyl)thiourea
PubChem CID9093441
Molecular FormulaC19H27N5O3S
Molecular Weight405.52 g/mol
Exact Mass405.18
IUPAC Name1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-benzyl-1-(2-methoxyethyl)thiourea
SMILESCCCCn1c(N)c(N(CCOC)C(=S)NCc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C19H27N5O3S/c1-3-4-10-24-16(20)15(17(25)22-18(24)26)23(11-12-27-2)19(28)21-13-14-8-6-5-7-9-14/h5-9H,3-4,10-13,20H2,1-2H3,(H,21,28)(H,22,25,26)
InChIKeyCNKJPALPYIDXPY-UHFFFAOYSA-N
XLogP1.45
TPSA105.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-(2-methoxyethyl)thiourea?
The IUPAC name of 1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-benzyl-1-(2-methoxyethyl)thiourea (CID 9093441) is 1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-benzyl-1-(2-methoxyethyl)thiourea.
What is the SMILES notation for 1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-benzyl-1-(2-methoxyethyl)thiourea?
The canonical SMILES for 1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-benzyl-1-(2-methoxyethyl)thiourea is CCCCn1c(N)c(N(CCOC)C(=S)NCc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of 1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-benzyl-1-(2-methoxyethyl)thiourea?
The InChIKey is CNKJPALPYIDXPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O3S/c1-3-4-10-24-16(20)15(17(25)22-18(24)26)23(11-12-27-2)19(28)21-13-14-8-6-5-7-9-14/h5-9H,3-4,10-13,20H2,1-2H3,(H,21,28)(H,22,25,26).
What are the key properties of 1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-benzyl-1-(2-methoxyethyl)thiourea?
1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-benzyl-1-(2-methoxyethyl)thiourea has a molecular weight of 405.52 g/mol, XLogP of 1.45, 9 rotatable bonds, 3 hydrogen bond donors, and 6 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-(2-methoxyethyl)thiourea is sourced from PubChem (CID 9093441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).