1-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-1-butyl-3-[(1S,2S)-2-methylcyclohexyl]thiourea

C20H35N5O2S — CID 9094118

IUPAC1-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-1-butyl-3-[(1S,2S)-2-methylcyclohexyl]thiourea
SMILESCCCCN(C(=S)N[C@H]1CCCC[C@@H]1C)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C20H35N5O2S/c1-5-6-11-24(20(28)22-15-10-8-7-9-14(15)4)16-17(21)25(12-13(2)3)19(27)23-18(16)26/h13-15H,5-12,21H2,1-4H3,(H,22,28)(H,23,26,27)/t14-,15-/m0/s1
InChIKeyNAXFYGKYIOTHOW-GJZGRUSLSA-N
MW409.60 g/mol
LogP2.83
Rot. Bonds7

About 1-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-1-butyl-3-[(1S,2S)-2-methylcyclohexyl]thiourea

1-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-1-butyl-3-[(1S,2S)-2-methylcyclohexyl]thiourea (PubChem CID 9094118) has the molecular formula C20H35N5O2S and a molecular weight of 409.60 g/mol. Its IUPAC name is 1-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-1-butyl-3-[(1S,2S)-2-methylcyclohexyl]thiourea.

Molecular Properties

Compound Name1-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-1-butyl-3-[(1S,2S)-2-methylcyclohexyl]thiourea
PubChem CID9094118
Molecular FormulaC20H35N5O2S
Molecular Weight409.60 g/mol
Exact Mass409.25
IUPAC Name1-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-1-butyl-3-[(1S,2S)-2-methylcyclohexyl]thiourea
SMILESCCCCN(C(=S)N[C@H]1CCCC[C@@H]1C)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C20H35N5O2S/c1-5-6-11-24(20(28)22-15-10-8-7-9-14(15)4)16-17(21)25(12-13(2)3)19(27)23-18(16)26/h13-15H,5-12,21H2,1-4H3,(H,22,28)(H,23,26,27)/t14-,15-/m0/s1
InChIKeyNAXFYGKYIOTHOW-GJZGRUSLSA-N
XLogP2.83
TPSA96.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.60
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-2,4-dioxo-1-propylpyrimidin-5-yl)-1-(2-methoxyethyl)-3-[(1S,2R)-2-methylcyclohexyl]thiourea
CID 9095229
1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-butyl-3-cyclohexylthiourea
CID 9093425
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-[cyclohexyl(methyl)amino]acetamide
CID 4818322
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-[(2R)-2-methylpiperidin-1-yl]acetamide
CID 2655260
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-[cyclohexylmethyl(methyl)amino]acetamide
CID 36648831
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-[(3R)-3-methylpiperidin-1-yl]acetamide
CID 2682212
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-(2-ethylpiperidin-1-yl)acetamide
CID 42999301
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-1-(2-methylpropanoyl)piperidine-4-carboxamide
CID 30748197
ethyl 1-[2-[[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-butylamino]-2-oxoethyl]piperidine-3-carboxylate
CID 16554677
6-amino-5-[butyl(2-hydroxyethyl)amino]-1-(2-methylpropyl)pyrimidine-2,4-dione
CID 60648892
6-amino-5-[butyl-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]amino]-1-(2-methylpropyl)pyrimidine-2,4-dione
CID 78834369

Frequently Asked Questions

What is the IUPAC name of 1-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-1-butyl-3-[(1S,2S)-2-methylcyclohexyl]thiourea?
The IUPAC name of 1-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-1-butyl-3-[(1S,2S)-2-methylcyclohexyl]thiourea (CID 9094118) is 1-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-1-butyl-3-[(1S,2S)-2-methylcyclohexyl]thiourea.
What is the SMILES notation for 1-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-1-butyl-3-[(1S,2S)-2-methylcyclohexyl]thiourea?
The canonical SMILES for 1-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-1-butyl-3-[(1S,2S)-2-methylcyclohexyl]thiourea is CCCCN(C(=S)N[C@H]1CCCC[C@@H]1C)c1c(N)n(CC(C)C)c(=O)[nH]c1=O.
What is the InChIKey of 1-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-1-butyl-3-[(1S,2S)-2-methylcyclohexyl]thiourea?
The InChIKey is NAXFYGKYIOTHOW-GJZGRUSLSA-N. The full InChI is InChI=1S/C20H35N5O2S/c1-5-6-11-24(20(28)22-15-10-8-7-9-14(15)4)16-17(21)25(12-13(2)3)19(27)23-18(16)26/h13-15H,5-12,21H2,1-4H3,(H,22,28)(H,23,26,27)/t14-,15-/m0/s1.
What are the key properties of 1-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-1-butyl-3-[(1S,2S)-2-methylcyclohexyl]thiourea?
1-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-1-butyl-3-[(1S,2S)-2-methylcyclohexyl]thiourea has a molecular weight of 409.60 g/mol, XLogP of 2.83, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-1-butyl-3-[(1S,2S)-2-methylcyclohexyl]thiourea is sourced from PubChem (CID 9094118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).