1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-(2-methoxyethyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea

C17H29N5O4S — CID 9093448

IUPAC1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-(2-methoxyethyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
SMILESCCCCn1c(N)c(N(CCOC)C(=S)NC[C@H]2CCCO2)c(=O)[nH]c1=O
InChIInChI=1S/C17H29N5O4S/c1-3-4-7-22-14(18)13(15(23)20-16(22)24)21(8-10-25-2)17(27)19-11-12-6-5-9-26-12/h12H,3-11,18H2,1-2H3,(H,19,27)(H,20,23,24)/t12-/m1/s1
InChIKeyCMFHOCACCALZTQ-GFCCVEGCSA-N
MW399.52 g/mol
LogP0.43
Rot. Bonds9

About 1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-(2-methoxyethyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea

1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-(2-methoxyethyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea (PubChem CID 9093448) has the molecular formula C17H29N5O4S and a molecular weight of 399.52 g/mol. Its IUPAC name is 1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-(2-methoxyethyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-(2-methoxyethyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
PubChem CID9093448
Molecular FormulaC17H29N5O4S
Molecular Weight399.52 g/mol
Exact Mass399.19
IUPAC Name1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-(2-methoxyethyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
SMILESCCCCn1c(N)c(N(CCOC)C(=S)NC[C@H]2CCCO2)c(=O)[nH]c1=O
InChIInChI=1S/C17H29N5O4S/c1-3-4-7-22-14(18)13(15(23)20-16(22)24)21(8-10-25-2)17(27)19-11-12-6-5-9-26-12/h12H,3-11,18H2,1-2H3,(H,19,27)(H,20,23,24)/t12-/m1/s1
InChIKeyCMFHOCACCALZTQ-GFCCVEGCSA-N
XLogP0.43
TPSA114.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-cyclopropyl-1-(2-methoxyethyl)thiourea
CID 9093449
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)cyclopentanecarboxamide
CID 26186059
1-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-1,3-bis(2-methoxyethyl)thiourea
CID 9095201
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)-3-(oxolan-2-ylmethoxy)propanamide
CID 55755448
1-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-1-(2-methoxyethyl)-3-[(1S,2R)-2-methylcyclohexyl]thiourea
CID 9095229
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(azocan-1-yl)-N-(2-methoxyethyl)acetamide
CID 8583535
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-2-piperidin-1-ylacetamide
CID 8894420
1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-butyl-3-cyclohexylthiourea
CID 9093425
2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)acetamide
CID 11940307
1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-butyl-1-ethylthiourea
CID 9094343
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methoxyethyl)-3-(oxolan-2-yl)propanamide
CID 55605547
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-2,3-dimethylbenzamide
CID 26186076

Frequently Asked Questions

What is the IUPAC name of 1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-(2-methoxyethyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The IUPAC name of 1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-(2-methoxyethyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea (CID 9093448) is 1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-(2-methoxyethyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea.
What is the SMILES notation for 1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-(2-methoxyethyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The canonical SMILES for 1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-(2-methoxyethyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea is CCCCn1c(N)c(N(CCOC)C(=S)NC[C@H]2CCCO2)c(=O)[nH]c1=O.
What is the InChIKey of 1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-(2-methoxyethyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The InChIKey is CMFHOCACCALZTQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H29N5O4S/c1-3-4-7-22-14(18)13(15(23)20-16(22)24)21(8-10-25-2)17(27)19-11-12-6-5-9-26-12/h12H,3-11,18H2,1-2H3,(H,19,27)(H,20,23,24)/t12-/m1/s1.
What are the key properties of 1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-(2-methoxyethyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-(2-methoxyethyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea has a molecular weight of 399.52 g/mol, XLogP of 0.43, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-(2-methoxyethyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 9093448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).