N-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(3-methoxypropyl)carbamothioyl]cyclopropanecarboxamide

C20H25N5O4S — CID 2422861

IUPACN-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(3-methoxypropyl)carbamothioyl]cyclopropanecarboxamide
SMILESCOCCCN(C(=S)NC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C20H25N5O4S/c1-29-11-5-10-24(20(30)23-17(26)14-8-9-14)15-16(21)25(19(28)22-18(15)27)12-13-6-3-2-4-7-13/h2-4,6-7,14H,5,8-12,21H2,1H3,(H,22,27,28)(H,23,26,30)
InChIKeyNZELBXYISHICSI-UHFFFAOYSA-N
MW431.52 g/mol
LogP0.82
Rot. Bonds8

About N-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(3-methoxypropyl)carbamothioyl]cyclopropanecarboxamide

N-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(3-methoxypropyl)carbamothioyl]cyclopropanecarboxamide (PubChem CID 2422861) has the molecular formula C20H25N5O4S and a molecular weight of 431.52 g/mol. Its IUPAC name is N-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(3-methoxypropyl)carbamothioyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(3-methoxypropyl)carbamothioyl]cyclopropanecarboxamide
PubChem CID2422861
Molecular FormulaC20H25N5O4S
Molecular Weight431.52 g/mol
Exact Mass431.16
IUPAC NameN-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(3-methoxypropyl)carbamothioyl]cyclopropanecarboxamide
SMILESCOCCCN(C(=S)NC(=O)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C20H25N5O4S/c1-29-11-5-10-24(20(30)23-17(26)14-8-9-14)15-16(21)25(19(28)22-18(15)27)12-13-6-3-2-4-7-13/h2-4,6-7,14H,5,8-12,21H2,1H3,(H,22,27,28)(H,23,26,30)
InChIKeyNZELBXYISHICSI-UHFFFAOYSA-N
XLogP0.82
TPSA122.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-(3-methoxypropyl)carbamothioyl]cyclopropanecarboxamide?
The IUPAC name of N-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(3-methoxypropyl)carbamothioyl]cyclopropanecarboxamide (CID 2422861) is N-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(3-methoxypropyl)carbamothioyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(3-methoxypropyl)carbamothioyl]cyclopropanecarboxamide?
The canonical SMILES for N-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(3-methoxypropyl)carbamothioyl]cyclopropanecarboxamide is COCCCN(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)-(3-methoxypropyl)carbamothioyl]cyclopropanecarboxamide?
The InChIKey is NZELBXYISHICSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O4S/c1-29-11-5-10-24(20(30)23-17(26)14-8-9-14)15-16(21)25(19(28)22-18(15)27)12-13-6-3-2-4-7-13/h2-4,6-7,14H,5,8-12,21H2,1H3,(H,22,27,28)(H,23,26,30).
What are the key properties of N-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(3-methoxypropyl)carbamothioyl]cyclopropanecarboxamide?
N-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(3-methoxypropyl)carbamothioyl]cyclopropanecarboxamide has a molecular weight of 431.52 g/mol, XLogP of 0.82, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(3-methoxypropyl)carbamothioyl]cyclopropanecarboxamide is sourced from PubChem (CID 2422861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).