1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-butyl-3-cyclohexylthiourea

C19H33N5O2S — CID 9093425

IUPAC1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-butyl-3-cyclohexylthiourea
SMILESCCCCN(C(=S)NC1CCCCC1)c1c(N)n(CCCC)c(=O)[nH]c1=O
InChIInChI=1S/C19H33N5O2S/c1-3-5-12-23(19(27)21-14-10-8-7-9-11-14)15-16(20)24(13-6-4-2)18(26)22-17(15)25/h14H,3-13,20H2,1-2H3,(H,21,27)(H,22,25,26)
InChIKeyCFQZHKMAVOCWQM-UHFFFAOYSA-N
MW395.57 g/mol
LogP2.73
Rot. Bonds8

About 1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-butyl-3-cyclohexylthiourea

1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-butyl-3-cyclohexylthiourea (PubChem CID 9093425) has the molecular formula C19H33N5O2S and a molecular weight of 395.57 g/mol. Its IUPAC name is 1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-butyl-3-cyclohexylthiourea.

Molecular Properties

Compound Name1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-butyl-3-cyclohexylthiourea
PubChem CID9093425
Molecular FormulaC19H33N5O2S
Molecular Weight395.57 g/mol
Exact Mass395.24
IUPAC Name1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-butyl-3-cyclohexylthiourea
SMILESCCCCN(C(=S)NC1CCCCC1)c1c(N)n(CCCC)c(=O)[nH]c1=O
InChIInChI=1S/C19H33N5O2S/c1-3-5-12-23(19(27)21-14-10-8-7-9-11-14)15-16(20)24(13-6-4-2)18(26)22-17(15)25/h14H,3-13,20H2,1-2H3,(H,21,27)(H,22,25,26)
InChIKeyCFQZHKMAVOCWQM-UHFFFAOYSA-N
XLogP2.73
TPSA96.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.57
LogP ≤ 52.73
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-cyclopropyl-1-(2-methoxyethyl)thiourea
CID 9093449
1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-cyclohexyl-1-(furan-2-ylmethyl)thiourea
CID 9093720
1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-[(1S,2S)-2-methylcyclohexyl]-1-propylthiourea
CID 9093924
2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-N-cyclohexylacetamide
CID 18136948
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-pentylcyclopentanecarboxamide
CID 8838842
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-3-cyclohexylpropanamide
CID 42999818
2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-N-(cyclohexylcarbamoyl)acetamide
CID 29467643
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-propylcyclobutanecarboxamide
CID 8839038
1-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-1-butyl-3-[(1S,2S)-2-methylcyclohexyl]thiourea
CID 9094118
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butylpentanamide
CID 31491993
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)cyclopentanecarboxamide
CID 26186059
1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-butyl-1-ethylthiourea
CID 9094343

Frequently Asked Questions

What is the IUPAC name of 1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-butyl-3-cyclohexylthiourea?
The IUPAC name of 1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-butyl-3-cyclohexylthiourea (CID 9093425) is 1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-butyl-3-cyclohexylthiourea.
What is the SMILES notation for 1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-butyl-3-cyclohexylthiourea?
The canonical SMILES for 1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-butyl-3-cyclohexylthiourea is CCCCN(C(=S)NC1CCCCC1)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-butyl-3-cyclohexylthiourea?
The InChIKey is CFQZHKMAVOCWQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N5O2S/c1-3-5-12-23(19(27)21-14-10-8-7-9-11-14)15-16(20)24(13-6-4-2)18(26)22-17(15)25/h14H,3-13,20H2,1-2H3,(H,21,27)(H,22,25,26).
What are the key properties of 1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-butyl-3-cyclohexylthiourea?
1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-butyl-3-cyclohexylthiourea has a molecular weight of 395.57 g/mol, XLogP of 2.73, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-butyl-3-cyclohexylthiourea is sourced from PubChem (CID 9093425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).