N-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-butylcarbamothioyl]cyclopropanecarboxamide

C20H25N5O3S — CID 2422540

IUPACN-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-butylcarbamothioyl]cyclopropanecarboxamide
SMILESCCCCN(C(=S)NC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C20H25N5O3S/c1-2-3-11-24(20(29)23-17(26)14-9-10-14)15-16(21)25(19(28)22-18(15)27)12-13-7-5-4-6-8-13/h4-8,14H,2-3,9-12,21H2,1H3,(H,22,27,28)(H,23,26,29)
InChIKeyQBZJLCFFPYDDEB-UHFFFAOYSA-N
MW415.52 g/mol
LogP1.58
Rot. Bonds7

About N-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-butylcarbamothioyl]cyclopropanecarboxamide

N-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-butylcarbamothioyl]cyclopropanecarboxamide (PubChem CID 2422540) has the molecular formula C20H25N5O3S and a molecular weight of 415.52 g/mol. Its IUPAC name is N-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-butylcarbamothioyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-butylcarbamothioyl]cyclopropanecarboxamide
PubChem CID2422540
Molecular FormulaC20H25N5O3S
Molecular Weight415.52 g/mol
Exact Mass415.17
IUPAC NameN-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-butylcarbamothioyl]cyclopropanecarboxamide
SMILESCCCCN(C(=S)NC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C20H25N5O3S/c1-2-3-11-24(20(29)23-17(26)14-9-10-14)15-16(21)25(19(28)22-18(15)27)12-13-7-5-4-6-8-13/h4-8,14H,2-3,9-12,21H2,1H3,(H,22,27,28)(H,23,26,29)
InChIKeyQBZJLCFFPYDDEB-UHFFFAOYSA-N
XLogP1.58
TPSA113.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 51.58
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 N-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-butylcarbamothioyl]cyclopropanecarboxamide?
The IUPAC name of N-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-butylcarbamothioyl]cyclopropanecarboxamide (CID 2422540) is N-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-butylcarbamothioyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-butylcarbamothioyl]cyclopropanecarboxamide?
The canonical SMILES for N-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-butylcarbamothioyl]cyclopropanecarboxamide is CCCCN(C(=S)NC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of N-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-butylcarbamothioyl]cyclopropanecarboxamide?
The InChIKey is QBZJLCFFPYDDEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3S/c1-2-3-11-24(20(29)23-17(26)14-9-10-14)15-16(21)25(19(28)22-18(15)27)12-13-7-5-4-6-8-13/h4-8,14H,2-3,9-12,21H2,1H3,(H,22,27,28)(H,23,26,29).
What are the key properties of N-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-butylcarbamothioyl]cyclopropanecarboxamide?
N-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-butylcarbamothioyl]cyclopropanecarboxamide has a molecular weight of 415.52 g/mol, XLogP of 1.58, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-butylcarbamothioyl]cyclopropanecarboxamide is sourced from PubChem (CID 2422540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).