1-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-1-(2-methoxyethyl)-3-[(1S,2R)-2-methylcyclohexyl]thiourea

C18H31N5O3S — CID 9095229

IUPAC1-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-1-(2-methoxyethyl)-3-[(1S,2R)-2-methylcyclohexyl]thiourea
SMILESCCCn1c(N)c(N(CCOC)C(=S)N[C@H]2CCCC[C@H]2C)c(=O)[nH]c1=O
InChIInChI=1S/C18H31N5O3S/c1-4-9-23-15(19)14(16(24)21-17(23)25)22(10-11-26-3)18(27)20-13-8-6-5-7-12(13)2/h12-13H,4-11,19H2,1-3H3,(H,20,27)(H,21,24,25)/t12-,13+/m1/s1
InChIKeyZOTZOMFCHMGCDN-OLZOCXBDSA-N
MW397.55 g/mol
LogP1.43
Rot. Bonds7

About 1-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-1-(2-methoxyethyl)-3-[(1S,2R)-2-methylcyclohexyl]thiourea

1-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-1-(2-methoxyethyl)-3-[(1S,2R)-2-methylcyclohexyl]thiourea (PubChem CID 9095229) has the molecular formula C18H31N5O3S and a molecular weight of 397.55 g/mol. Its IUPAC name is 1-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-1-(2-methoxyethyl)-3-[(1S,2R)-2-methylcyclohexyl]thiourea.

Molecular Properties

Compound Name1-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-1-(2-methoxyethyl)-3-[(1S,2R)-2-methylcyclohexyl]thiourea
PubChem CID9095229
Molecular FormulaC18H31N5O3S
Molecular Weight397.55 g/mol
Exact Mass397.21
IUPAC Name1-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-1-(2-methoxyethyl)-3-[(1S,2R)-2-methylcyclohexyl]thiourea
SMILESCCCn1c(N)c(N(CCOC)C(=S)N[C@H]2CCCC[C@H]2C)c(=O)[nH]c1=O
InChIInChI=1S/C18H31N5O3S/c1-4-9-23-15(19)14(16(24)21-17(23)25)22(10-11-26-3)18(27)20-13-8-6-5-7-12(13)2/h12-13H,4-11,19H2,1-3H3,(H,20,27)(H,21,24,25)/t12-,13+/m1/s1
InChIKeyZOTZOMFCHMGCDN-OLZOCXBDSA-N
XLogP1.43
TPSA105.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.55
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[(1S,2S)-2-methylcyclohexyl]-1-propylthiourea
CID 9093924
1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-cyclopropyl-1-(2-methoxyethyl)thiourea
CID 9093449
1-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-1-butyl-3-[(1S,2S)-2-methylcyclohexyl]thiourea
CID 9094118
1-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-1,3-bis(2-methoxyethyl)thiourea
CID 9095201
1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-(2-methoxyethyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 9093448
1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-butyl-3-cyclohexylthiourea
CID 9093425
N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-(2-methoxyethyl)acetamide
CID 8933546
4-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-(2-methoxyethyl)amino]-4-oxobutanoic acid
CID 2113064
N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-N-(2-methoxyethyl)-4-methylbenzamide
CID 4793993
N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2-fluoro-N-(2-methoxyethyl)benzamide
CID 4791005
N-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-2,5-dichloro-N-(2-methoxyethyl)thiophene-3-carboxamide
CID 39773263
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

Frequently Asked Questions

What is the IUPAC name of 1-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-1-(2-methoxyethyl)-3-[(1S,2R)-2-methylcyclohexyl]thiourea?
The IUPAC name of 1-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-1-(2-methoxyethyl)-3-[(1S,2R)-2-methylcyclohexyl]thiourea (CID 9095229) is 1-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-1-(2-methoxyethyl)-3-[(1S,2R)-2-methylcyclohexyl]thiourea.
What is the SMILES notation for 1-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-1-(2-methoxyethyl)-3-[(1S,2R)-2-methylcyclohexyl]thiourea?
The canonical SMILES for 1-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-1-(2-methoxyethyl)-3-[(1S,2R)-2-methylcyclohexyl]thiourea is CCCn1c(N)c(N(CCOC)C(=S)N[C@H]2CCCC[C@H]2C)c(=O)[nH]c1=O.
What is the InChIKey of 1-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-1-(2-methoxyethyl)-3-[(1S,2R)-2-methylcyclohexyl]thiourea?
The InChIKey is ZOTZOMFCHMGCDN-OLZOCXBDSA-N. The full InChI is InChI=1S/C18H31N5O3S/c1-4-9-23-15(19)14(16(24)21-17(23)25)22(10-11-26-3)18(27)20-13-8-6-5-7-12(13)2/h12-13H,4-11,19H2,1-3H3,(H,20,27)(H,21,24,25)/t12-,13+/m1/s1.
What are the key properties of 1-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-1-(2-methoxyethyl)-3-[(1S,2R)-2-methylcyclohexyl]thiourea?
1-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-1-(2-methoxyethyl)-3-[(1S,2R)-2-methylcyclohexyl]thiourea has a molecular weight of 397.55 g/mol, XLogP of 1.43, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-1-(2-methoxyethyl)-3-[(1S,2R)-2-methylcyclohexyl]thiourea is sourced from PubChem (CID 9095229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).