1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-cyclohexyl-1-(furan-2-ylmethyl)thiourea

C20H29N5O3S — CID 9093720

IUPAC1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-cyclohexyl-1-(furan-2-ylmethyl)thiourea
SMILESCCCCn1c(N)c(N(Cc2ccco2)C(=S)NC2CCCCC2)c(=O)[nH]c1=O
InChIInChI=1S/C20H29N5O3S/c1-2-3-11-24-17(21)16(18(26)23-19(24)27)25(13-15-10-7-12-28-15)20(29)22-14-8-5-4-6-9-14/h7,10,12,14H,2-6,8-9,11,13,21H2,1H3,(H,22,29)(H,23,26,27)
InChIKeyUUHAJKJWEVHBKA-UHFFFAOYSA-N
MW419.55 g/mol
LogP2.73
Rot. Bonds7

About 1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-cyclohexyl-1-(furan-2-ylmethyl)thiourea

1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-cyclohexyl-1-(furan-2-ylmethyl)thiourea (PubChem CID 9093720) has the molecular formula C20H29N5O3S and a molecular weight of 419.55 g/mol. Its IUPAC name is 1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-cyclohexyl-1-(furan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-cyclohexyl-1-(furan-2-ylmethyl)thiourea
PubChem CID9093720
Molecular FormulaC20H29N5O3S
Molecular Weight419.55 g/mol
Exact Mass419.20
IUPAC Name1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-cyclohexyl-1-(furan-2-ylmethyl)thiourea
SMILESCCCCn1c(N)c(N(Cc2ccco2)C(=S)NC2CCCCC2)c(=O)[nH]c1=O
InChIInChI=1S/C20H29N5O3S/c1-2-3-11-24-17(21)16(18(26)23-19(24)27)25(13-15-10-7-12-28-15)20(29)22-14-8-5-4-6-9-14/h7,10,12,14H,2-6,8-9,11,13,21H2,1H3,(H,22,29)(H,23,26,27)
InChIKeyUUHAJKJWEVHBKA-UHFFFAOYSA-N
XLogP2.73
TPSA109.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 52.73
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

N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(furan-2-ylmethyl)cyclobutanecarboxamide
CID 7918639
1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-butyl-3-cyclohexylthiourea
CID 9093425
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-cyclopentyl-N-(furan-2-ylmethyl)acetamide
CID 17403772
1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-(furan-2-ylmethyl)-3-(2-methylprop-2-enyl)thiourea
CID 9093726
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(furan-2-ylmethyl)furan-2-carboxamide
CID 26195847
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-butylsulfanyl-N-(furan-2-ylmethyl)acetamide
CID 30842008
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(furan-2-ylmethyl)-5-methylpyrazine-2-carboxamide
CID 26195903
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-cyclopentyl-2-[furan-2-ylmethyl(methyl)amino]acetamide
CID 8620707
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-(furan-2-ylmethyl)-2-(2-methylphenyl)acetamide
CID 30846728
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-4-tert-butyl-N-(furan-2-ylmethyl)benzamide
CID 26195848
N-[4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(furan-2-ylmethyl)amino]-4-oxobutyl]benzamide
CID 39768831

Frequently Asked Questions

What is the IUPAC name of 1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-cyclohexyl-1-(furan-2-ylmethyl)thiourea?
The IUPAC name of 1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-cyclohexyl-1-(furan-2-ylmethyl)thiourea (CID 9093720) is 1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-cyclohexyl-1-(furan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-cyclohexyl-1-(furan-2-ylmethyl)thiourea?
The canonical SMILES for 1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-cyclohexyl-1-(furan-2-ylmethyl)thiourea is CCCCn1c(N)c(N(Cc2ccco2)C(=S)NC2CCCCC2)c(=O)[nH]c1=O.
What is the InChIKey of 1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-cyclohexyl-1-(furan-2-ylmethyl)thiourea?
The InChIKey is UUHAJKJWEVHBKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O3S/c1-2-3-11-24-17(21)16(18(26)23-19(24)27)25(13-15-10-7-12-28-15)20(29)22-14-8-5-4-6-9-14/h7,10,12,14H,2-6,8-9,11,13,21H2,1H3,(H,22,29)(H,23,26,27).
What are the key properties of 1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-cyclohexyl-1-(furan-2-ylmethyl)thiourea?
1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-cyclohexyl-1-(furan-2-ylmethyl)thiourea has a molecular weight of 419.55 g/mol, XLogP of 2.73, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-cyclohexyl-1-(furan-2-ylmethyl)thiourea is sourced from PubChem (CID 9093720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).