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

C21H29N5O4S — CID 2422542

IUPACN-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(3-methoxypropyl)carbamothioyl]-2,2-dimethylpropanamide
SMILESCOCCCN(C(=S)NC(=O)C(C)(C)C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C21H29N5O4S/c1-21(2,3)18(28)24-20(31)25(11-8-12-30-4)15-16(22)26(19(29)23-17(15)27)13-14-9-6-5-7-10-14/h5-7,9-10H,8,11-13,22H2,1-4H3,(H,23,27,29)(H,24,28,31)
InChIKeyDPZCEGRTNNPTCW-UHFFFAOYSA-N
MW447.56 g/mol
LogP1.46
Rot. Bonds7

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

N-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(3-methoxypropyl)carbamothioyl]-2,2-dimethylpropanamide (PubChem CID 2422542) has the molecular formula C21H29N5O4S and a molecular weight of 447.56 g/mol. Its IUPAC name is N-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(3-methoxypropyl)carbamothioyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(3-methoxypropyl)carbamothioyl]-2,2-dimethylpropanamide
PubChem CID2422542
Molecular FormulaC21H29N5O4S
Molecular Weight447.56 g/mol
Exact Mass447.19
IUPAC NameN-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(3-methoxypropyl)carbamothioyl]-2,2-dimethylpropanamide
SMILESCOCCCN(C(=S)NC(=O)C(C)(C)C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C21H29N5O4S/c1-21(2,3)18(28)24-20(31)25(11-8-12-30-4)15-16(22)26(19(29)23-17(15)27)13-14-9-6-5-7-10-14/h5-7,9-10H,8,11-13,22H2,1-4H3,(H,23,27,29)(H,24,28,31)
InChIKeyDPZCEGRTNNPTCW-UHFFFAOYSA-N
XLogP1.46
TPSA122.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 51.46
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]-2,2-dimethylpropanamide?
The IUPAC name of N-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(3-methoxypropyl)carbamothioyl]-2,2-dimethylpropanamide (CID 2422542) is N-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(3-methoxypropyl)carbamothioyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(3-methoxypropyl)carbamothioyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(3-methoxypropyl)carbamothioyl]-2,2-dimethylpropanamide is COCCCN(C(=S)NC(=O)C(C)(C)C)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]-2,2-dimethylpropanamide?
The InChIKey is DPZCEGRTNNPTCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O4S/c1-21(2,3)18(28)24-20(31)25(11-8-12-30-4)15-16(22)26(19(29)23-17(15)27)13-14-9-6-5-7-10-14/h5-7,9-10H,8,11-13,22H2,1-4H3,(H,23,27,29)(H,24,28,31).
What are the key properties of N-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(3-methoxypropyl)carbamothioyl]-2,2-dimethylpropanamide?
N-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(3-methoxypropyl)carbamothioyl]-2,2-dimethylpropanamide has a molecular weight of 447.56 g/mol, XLogP of 1.46, 7 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]-2,2-dimethylpropanamide is sourced from PubChem (CID 2422542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).