1-(2-butylsulfanyl-6-methylpyrimidin-4-yl)-3-(4-methoxyphenyl)thiourea

C17H22N4OS2 — CID 3599792

IUPAC1-(2-butylsulfanyl-6-methylpyrimidin-4-yl)-3-(4-methoxyphenyl)thiourea
SMILESCCCCSc1nc(C)cc(NC(=S)Nc2ccc(OC)cc2)n1
InChIInChI=1S/C17H22N4OS2/c1-4-5-10-24-17-18-12(2)11-15(21-17)20-16(23)19-13-6-8-14(22-3)9-7-13/h6-9,11H,4-5,10H2,1-3H3,(H2,18,19,20,21,23)
InChIKeyDBTNATRUUIBRRF-UHFFFAOYSA-N
MW362.52 g/mol
LogP4.49
Rot. Bonds7

About 1-(2-butylsulfanyl-6-methylpyrimidin-4-yl)-3-(4-methoxyphenyl)thiourea

1-(2-butylsulfanyl-6-methylpyrimidin-4-yl)-3-(4-methoxyphenyl)thiourea (PubChem CID 3599792) has the molecular formula C17H22N4OS2 and a molecular weight of 362.52 g/mol. Its IUPAC name is 1-(2-butylsulfanyl-6-methylpyrimidin-4-yl)-3-(4-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-(2-butylsulfanyl-6-methylpyrimidin-4-yl)-3-(4-methoxyphenyl)thiourea
PubChem CID3599792
Molecular FormulaC17H22N4OS2
Molecular Weight362.52 g/mol
Exact Mass362.12
IUPAC Name1-(2-butylsulfanyl-6-methylpyrimidin-4-yl)-3-(4-methoxyphenyl)thiourea
SMILESCCCCSc1nc(C)cc(NC(=S)Nc2ccc(OC)cc2)n1
InChIInChI=1S/C17H22N4OS2/c1-4-5-10-24-17-18-12(2)11-15(21-17)20-16(23)19-13-6-8-14(22-3)9-7-13/h6-9,11H,4-5,10H2,1-3H3,(H2,18,19,20,21,23)
InChIKeyDBTNATRUUIBRRF-UHFFFAOYSA-N
XLogP4.49
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.52
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-((4,6-Dimethylpyrimidin-2-yl)oxy)aniline
CID 767037
6-Benzyl-2-[(3-methoxybenzyl)sulfanyl]pyrimidin-4-amine
CID 44816908
1-(4-Methoxyphenyl)-3-(6-methyl-2-pyridinyl)thiourea
CID 2730951
N*2*-(4-Methoxy-phenyl)-4'-methyl-[4,5']bithiazolyl-2,2'-diamine
CID 651724
(4-Ethoxyphenyl){6-[(4-ethoxyphenyl)amino]-4-methylpyrimidin-2-yl}amine
CID 1068699
{4-Amino-6-[(4-methoxyphenyl)amino]-1,3,5-triazin-2-yl}methyl piperidine-1-carbodithioate
CID 1332897
N-(4-Methoxy-phenyl)-6-(4-methyl-pyrimidin-2-ylsulfanylmethyl)-[1,3,5]triazine-2,4-diamine
CID 1090234
(4-Methoxyphenyl){2-[(4-methoxyphenyl)amino]-6-methylpyrimidin-4-yl}amine
CID 910857
N-(4,6-Dimethyl-pyrimidin-2-yl)-N'-[4-(3-methyl-butoxy)-phenyl]-guanidine
CID 9595080
4-(4-Methoxyphenylamino)-6-methylpyrimidin-2-amine
CID 241827
2-((4,6-Dimethylpyrimidin-2-yl)thio)-N-(4-ethoxyphenyl)acetamide
CID 769987
2-((4,6-Diaminopyrimidin-2-yl)thio)-N-(2-methoxyphenyl)acetamide
CID 846576

Frequently Asked Questions

What is the IUPAC name of 1-(2-butylsulfanyl-6-methylpyrimidin-4-yl)-3-(4-methoxyphenyl)thiourea?
The IUPAC name of 1-(2-butylsulfanyl-6-methylpyrimidin-4-yl)-3-(4-methoxyphenyl)thiourea (CID 3599792) is 1-(2-butylsulfanyl-6-methylpyrimidin-4-yl)-3-(4-methoxyphenyl)thiourea.
What is the SMILES notation for 1-(2-butylsulfanyl-6-methylpyrimidin-4-yl)-3-(4-methoxyphenyl)thiourea?
The canonical SMILES for 1-(2-butylsulfanyl-6-methylpyrimidin-4-yl)-3-(4-methoxyphenyl)thiourea is CCCCSc1nc(C)cc(NC(=S)Nc2ccc(OC)cc2)n1.
What is the InChIKey of 1-(2-butylsulfanyl-6-methylpyrimidin-4-yl)-3-(4-methoxyphenyl)thiourea?
The InChIKey is DBTNATRUUIBRRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4OS2/c1-4-5-10-24-17-18-12(2)11-15(21-17)20-16(23)19-13-6-8-14(22-3)9-7-13/h6-9,11H,4-5,10H2,1-3H3,(H2,18,19,20,21,23).
What are the key properties of 1-(2-butylsulfanyl-6-methylpyrimidin-4-yl)-3-(4-methoxyphenyl)thiourea?
1-(2-butylsulfanyl-6-methylpyrimidin-4-yl)-3-(4-methoxyphenyl)thiourea has a molecular weight of 362.52 g/mol, XLogP of 4.49, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butylsulfanyl-6-methylpyrimidin-4-yl)-3-(4-methoxyphenyl)thiourea is sourced from PubChem (CID 3599792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).