(1R)-N-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(3-methoxypropyl)carbamothioyl]-2,2-dichloro-1-methylcyclopropane-1-carboxamide

C21H25Cl2N5O4S — CID 2422518

IUPAC(1R)-N-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(3-methoxypropyl)carbamothioyl]-2,2-dichloro-1-methylcyclopropane-1-carboxamide
SMILESCOCCCN(C(=S)NC(=O)[C@@]1(C)CC1(Cl)Cl)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C21H25Cl2N5O4S/c1-20(12-21(20,22)23)17(30)26-19(33)27(9-6-10-32-2)14-15(24)28(18(31)25-16(14)29)11-13-7-4-3-5-8-13/h3-5,7-8H,6,9-12,24H2,1-2H3,(H,25,29,31)(H,26,30,33)/t20-/m1/s1
InChIKeyRCKPYLMXQJBGEV-HXUWFJFHSA-N
MW514.44 g/mol
LogP2.00
Rot. Bonds8

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

(1R)-N-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(3-methoxypropyl)carbamothioyl]-2,2-dichloro-1-methylcyclopropane-1-carboxamide (PubChem CID 2422518) has the molecular formula C21H25Cl2N5O4S and a molecular weight of 514.44 g/mol. Its IUPAC name is (1R)-N-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(3-methoxypropyl)carbamothioyl]-2,2-dichloro-1-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound Name(1R)-N-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(3-methoxypropyl)carbamothioyl]-2,2-dichloro-1-methylcyclopropane-1-carboxamide
PubChem CID2422518
Molecular FormulaC21H25Cl2N5O4S
Molecular Weight514.44 g/mol
Exact Mass513.10
IUPAC Name(1R)-N-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(3-methoxypropyl)carbamothioyl]-2,2-dichloro-1-methylcyclopropane-1-carboxamide
SMILESCOCCCN(C(=S)NC(=O)[C@@]1(C)CC1(Cl)Cl)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C21H25Cl2N5O4S/c1-20(12-21(20,22)23)17(30)26-19(33)27(9-6-10-32-2)14-15(24)28(18(31)25-16(14)29)11-13-7-4-3-5-8-13/h3-5,7-8H,6,9-12,24H2,1-2H3,(H,25,29,31)(H,26,30,33)/t20-/m1/s1
InChIKeyRCKPYLMXQJBGEV-HXUWFJFHSA-N
XLogP2.00
TPSA122.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.44
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R)-N-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(3-methoxypropyl)carbamothioyl]-2,2-dichloro-1-methylcyclopropane-1-carboxamide?
The IUPAC name of (1R)-N-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(3-methoxypropyl)carbamothioyl]-2,2-dichloro-1-methylcyclopropane-1-carboxamide (CID 2422518) is (1R)-N-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(3-methoxypropyl)carbamothioyl]-2,2-dichloro-1-methylcyclopropane-1-carboxamide.
What is the SMILES notation for (1R)-N-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(3-methoxypropyl)carbamothioyl]-2,2-dichloro-1-methylcyclopropane-1-carboxamide?
The canonical SMILES for (1R)-N-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(3-methoxypropyl)carbamothioyl]-2,2-dichloro-1-methylcyclopropane-1-carboxamide is COCCCN(C(=S)NC(=O)[C@@]1(C)CC1(Cl)Cl)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of (1R)-N-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(3-methoxypropyl)carbamothioyl]-2,2-dichloro-1-methylcyclopropane-1-carboxamide?
The InChIKey is RCKPYLMXQJBGEV-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H25Cl2N5O4S/c1-20(12-21(20,22)23)17(30)26-19(33)27(9-6-10-32-2)14-15(24)28(18(31)25-16(14)29)11-13-7-4-3-5-8-13/h3-5,7-8H,6,9-12,24H2,1-2H3,(H,25,29,31)(H,26,30,33)/t20-/m1/s1.
What are the key properties of (1R)-N-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(3-methoxypropyl)carbamothioyl]-2,2-dichloro-1-methylcyclopropane-1-carboxamide?
(1R)-N-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(3-methoxypropyl)carbamothioyl]-2,2-dichloro-1-methylcyclopropane-1-carboxamide has a molecular weight of 514.44 g/mol, XLogP of 2.00, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(3-methoxypropyl)carbamothioyl]-2,2-dichloro-1-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 2422518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).