1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(3-chloro-4-methylphenyl)-1-propylthiourea

C19H26ClN5O2S — CID 9093912

IUPAC1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(3-chloro-4-methylphenyl)-1-propylthiourea
SMILESCCCCn1c(N)c(N(CCC)C(=S)Nc2ccc(C)c(Cl)c2)c(=O)[nH]c1=O
InChIInChI=1S/C19H26ClN5O2S/c1-4-6-10-25-16(21)15(17(26)23-18(25)27)24(9-5-2)19(28)22-13-8-7-12(3)14(20)11-13/h7-8,11H,4-6,9-10,21H2,1-3H3,(H,22,28)(H,23,26,27)
InChIKeyKPNLWIKZBCNVTE-UHFFFAOYSA-N
MW423.97 g/mol
LogP3.49
Rot. Bonds7

About 1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(3-chloro-4-methylphenyl)-1-propylthiourea

1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(3-chloro-4-methylphenyl)-1-propylthiourea (PubChem CID 9093912) has the molecular formula C19H26ClN5O2S and a molecular weight of 423.97 g/mol. Its IUPAC name is 1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(3-chloro-4-methylphenyl)-1-propylthiourea.

Molecular Properties

Compound Name1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(3-chloro-4-methylphenyl)-1-propylthiourea
PubChem CID9093912
Molecular FormulaC19H26ClN5O2S
Molecular Weight423.97 g/mol
Exact Mass423.15
IUPAC Name1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(3-chloro-4-methylphenyl)-1-propylthiourea
SMILESCCCCn1c(N)c(N(CCC)C(=S)Nc2ccc(C)c(Cl)c2)c(=O)[nH]c1=O
InChIInChI=1S/C19H26ClN5O2S/c1-4-6-10-25-16(21)15(17(26)23-18(25)27)24(9-5-2)19(28)22-13-8-7-12(3)14(20)11-13/h7-8,11H,4-6,9-10,21H2,1-3H3,(H,22,28)(H,23,26,27)
InChIKeyKPNLWIKZBCNVTE-UHFFFAOYSA-N
XLogP3.49
TPSA96.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.97
LogP ≤ 53.49
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-2,4-dioxo-1-propylpyrimidin-5-yl)-1-butyl-3-(2,3-dimethylphenyl)thiourea
CID 2486343
1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-butyl-1-ethylthiourea
CID 9094343
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-propylcyclobutanecarboxamide
CID 8839038
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanamide
CID 55338431
1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-[(1S,2S)-2-methylcyclohexyl]-1-propylthiourea
CID 9093924
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3,6-dichloro-N-pentylpyridine-2-carboxamide
CID 26205838
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-butylpentanamide
CID 31491993
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(2,5-dichlorophenoxy)-N-pentylacetamide
CID 24562984
2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(3-methoxypropyl)amino]-N-(3-chloro-4-methylphenyl)acetamide
CID 31035231
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(3,4-dimethylphenoxy)-N-pentylpropanamide
CID 55573828
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-(2-methoxyphenyl)-N-propylacetamide
CID 8839015
2-[[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylcarbamothioyl]amino]ethyl-dimethylazanium
CID 9093764

Frequently Asked Questions

What is the IUPAC name of 1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(3-chloro-4-methylphenyl)-1-propylthiourea?
The IUPAC name of 1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(3-chloro-4-methylphenyl)-1-propylthiourea (CID 9093912) is 1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(3-chloro-4-methylphenyl)-1-propylthiourea.
What is the SMILES notation for 1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(3-chloro-4-methylphenyl)-1-propylthiourea?
The canonical SMILES for 1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(3-chloro-4-methylphenyl)-1-propylthiourea is CCCCn1c(N)c(N(CCC)C(=S)Nc2ccc(C)c(Cl)c2)c(=O)[nH]c1=O.
What is the InChIKey of 1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(3-chloro-4-methylphenyl)-1-propylthiourea?
The InChIKey is KPNLWIKZBCNVTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClN5O2S/c1-4-6-10-25-16(21)15(17(26)23-18(25)27)24(9-5-2)19(28)22-13-8-7-12(3)14(20)11-13/h7-8,11H,4-6,9-10,21H2,1-3H3,(H,22,28)(H,23,26,27).
What are the key properties of 1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(3-chloro-4-methylphenyl)-1-propylthiourea?
1-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(3-chloro-4-methylphenyl)-1-propylthiourea has a molecular weight of 423.97 g/mol, XLogP of 3.49, 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-(3-chloro-4-methylphenyl)-1-propylthiourea is sourced from PubChem (CID 9093912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).