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

C19H33N5O2S — CID 9093924

IUPAC1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-[(1S,2S)-2-methylcyclohexyl]-1-propylthiourea
SMILESCCCCn1c(N)c(N(CCC)C(=S)N[C@H]2CCCC[C@@H]2C)c(=O)[nH]c1=O
InChIInChI=1S/C19H33N5O2S/c1-4-6-12-24-16(20)15(17(25)22-18(24)26)23(11-5-2)19(27)21-14-10-8-7-9-13(14)3/h13-14H,4-12,20H2,1-3H3,(H,21,27)(H,22,25,26)/t13-,14-/m0/s1
InChIKeyRXKHXZFPIIHHFZ-KBPBESRZSA-N
MW395.57 g/mol
LogP2.59
Rot. Bonds7

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

1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-[(1S,2S)-2-methylcyclohexyl]-1-propylthiourea (PubChem CID 9093924) 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)-3-[(1S,2S)-2-methylcyclohexyl]-1-propylthiourea.

Molecular Properties

Compound Name1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-[(1S,2S)-2-methylcyclohexyl]-1-propylthiourea
PubChem CID9093924
Molecular FormulaC19H33N5O2S
Molecular Weight395.57 g/mol
Exact Mass395.24
IUPAC Name1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-[(1S,2S)-2-methylcyclohexyl]-1-propylthiourea
SMILESCCCCn1c(N)c(N(CCC)C(=S)N[C@H]2CCCC[C@@H]2C)c(=O)[nH]c1=O
InChIInChI=1S/C19H33N5O2S/c1-4-6-12-24-16(20)15(17(25)22-18(24)26)23(11-5-2)19(27)21-14-10-8-7-9-13(14)3/h13-14H,4-12,20H2,1-3H3,(H,21,27)(H,22,25,26)/t13-,14-/m0/s1
InChIKeyRXKHXZFPIIHHFZ-KBPBESRZSA-N
XLogP2.59
TPSA96.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.57
LogP ≤ 52.59
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-(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-(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-butyl-2,4-dioxopyrimidin-5-yl)-N-propylcyclobutanecarboxamide
CID 8839038
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-pentylcyclopentanecarboxamide
CID 8838842
6-amino-1-butyl-5-[(2-methylcyclohexyl)amino]pyrimidine-2,4-dione
CID 60649267
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-cyclohexyl-1-(furan-2-ylmethyl)thiourea
CID 9093720
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-ethyl-2-[(2S)-2-methylpiperidin-1-ium-1-yl]acetamide
CID 8623067
2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-N-cyclohexylacetamide
CID 18136948
[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] cyclopentanecarboxylate
CID 9202121

Frequently Asked Questions

What is the IUPAC name of 1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-[(1S,2S)-2-methylcyclohexyl]-1-propylthiourea?
The IUPAC name of 1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-[(1S,2S)-2-methylcyclohexyl]-1-propylthiourea (CID 9093924) is 1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-[(1S,2S)-2-methylcyclohexyl]-1-propylthiourea.
What is the SMILES notation for 1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-[(1S,2S)-2-methylcyclohexyl]-1-propylthiourea?
The canonical SMILES for 1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-[(1S,2S)-2-methylcyclohexyl]-1-propylthiourea is CCCCn1c(N)c(N(CCC)C(=S)N[C@H]2CCCC[C@@H]2C)c(=O)[nH]c1=O.
What is the InChIKey of 1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-[(1S,2S)-2-methylcyclohexyl]-1-propylthiourea?
The InChIKey is RXKHXZFPIIHHFZ-KBPBESRZSA-N. The full InChI is InChI=1S/C19H33N5O2S/c1-4-6-12-24-16(20)15(17(25)22-18(24)26)23(11-5-2)19(27)21-14-10-8-7-9-13(14)3/h13-14H,4-12,20H2,1-3H3,(H,21,27)(H,22,25,26)/t13-,14-/m0/s1.
What are the key properties of 1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-[(1S,2S)-2-methylcyclohexyl]-1-propylthiourea?
1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-[(1S,2S)-2-methylcyclohexyl]-1-propylthiourea has a molecular weight of 395.57 g/mol, XLogP of 2.59, 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-butyl-2,4-dioxopyrimidin-5-yl)-3-[(1S,2S)-2-methylcyclohexyl]-1-propylthiourea is sourced from PubChem (CID 9093924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).