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

C18H25N5O3S — CID 9093726

IUPAC1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-(furan-2-ylmethyl)-3-(2-methylprop-2-enyl)thiourea
SMILESC=C(C)CNC(=S)N(Cc1ccco1)c1c(N)n(CCCC)c(=O)[nH]c1=O
InChIInChI=1S/C18H25N5O3S/c1-4-5-8-22-15(19)14(16(24)21-17(22)25)23(11-13-7-6-9-26-13)18(27)20-10-12(2)3/h6-7,9H,2,4-5,8,10-11,19H2,1,3H3,(H,20,27)(H,21,24,25)
InChIKeyQGHGMBDOHNXVTQ-UHFFFAOYSA-N
MW391.50 g/mol
LogP1.97
Rot. Bonds8

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

1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-(furan-2-ylmethyl)-3-(2-methylprop-2-enyl)thiourea (PubChem CID 9093726) has the molecular formula C18H25N5O3S and a molecular weight of 391.50 g/mol. Its IUPAC name is 1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-(furan-2-ylmethyl)-3-(2-methylprop-2-enyl)thiourea.

Molecular Properties

Compound Name1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-(furan-2-ylmethyl)-3-(2-methylprop-2-enyl)thiourea
PubChem CID9093726
Molecular FormulaC18H25N5O3S
Molecular Weight391.50 g/mol
Exact Mass391.17
IUPAC Name1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-(furan-2-ylmethyl)-3-(2-methylprop-2-enyl)thiourea
SMILESC=C(C)CNC(=S)N(Cc1ccco1)c1c(N)n(CCCC)c(=O)[nH]c1=O
InChIInChI=1S/C18H25N5O3S/c1-4-5-8-22-15(19)14(16(24)21-17(22)25)23(11-13-7-6-9-26-13)18(27)20-10-12(2)3/h6-7,9H,2,4-5,8,10-11,19H2,1,3H3,(H,20,27)(H,21,24,25)
InChIKeyQGHGMBDOHNXVTQ-UHFFFAOYSA-N
XLogP1.97
TPSA109.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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)furan-2-carboxamide
CID 26195847
1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-cyclohexyl-1-(furan-2-ylmethyl)thiourea
CID 9093720
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(furan-2-ylmethyl)cyclobutanecarboxamide
CID 7918639
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-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-butylsulfanyl-N-(furan-2-ylmethyl)acetamide
CID 30842008
N-[4-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-(furan-2-ylmethyl)amino]-4-oxobutyl]benzamide
CID 39768831
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(furan-2-ylmethyl)-4-methoxybenzamide
CID 8917753
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(furan-2-ylmethyl)-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 26195712
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(furan-2-ylmethyl)-4-phenoxybenzamide
CID 26195852
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)-2-cyclopentyl-N-(furan-2-ylmethyl)acetamide
CID 17403772

Frequently Asked Questions

What is the IUPAC name of 1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-(furan-2-ylmethyl)-3-(2-methylprop-2-enyl)thiourea?
The IUPAC name of 1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-(furan-2-ylmethyl)-3-(2-methylprop-2-enyl)thiourea (CID 9093726) is 1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-(furan-2-ylmethyl)-3-(2-methylprop-2-enyl)thiourea.
What is the SMILES notation for 1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-(furan-2-ylmethyl)-3-(2-methylprop-2-enyl)thiourea?
The canonical SMILES for 1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-(furan-2-ylmethyl)-3-(2-methylprop-2-enyl)thiourea is C=C(C)CNC(=S)N(Cc1ccco1)c1c(N)n(CCCC)c(=O)[nH]c1=O.
What is the InChIKey of 1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-(furan-2-ylmethyl)-3-(2-methylprop-2-enyl)thiourea?
The InChIKey is QGHGMBDOHNXVTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O3S/c1-4-5-8-22-15(19)14(16(24)21-17(22)25)23(11-13-7-6-9-26-13)18(27)20-10-12(2)3/h6-7,9H,2,4-5,8,10-11,19H2,1,3H3,(H,20,27)(H,21,24,25).
What are the key properties of 1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-(furan-2-ylmethyl)-3-(2-methylprop-2-enyl)thiourea?
1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-(furan-2-ylmethyl)-3-(2-methylprop-2-enyl)thiourea has a molecular weight of 391.50 g/mol, XLogP of 1.97, 8 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)-1-(furan-2-ylmethyl)-3-(2-methylprop-2-enyl)thiourea is sourced from PubChem (CID 9093726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).