1-[(4-methoxyphenyl)methyl]-3-(6-methylheptan-2-yl)thiourea

C17H28N2OS — CID 3838733

IUPAC1-[(4-methoxyphenyl)methyl]-3-(6-methylheptan-2-yl)thiourea
SMILESCOc1ccc(CNC(=S)NC(C)CCCC(C)C)cc1
InChIInChI=1S/C17H28N2OS/c1-13(2)6-5-7-14(3)19-17(21)18-12-15-8-10-16(20-4)11-9-15/h8-11,13-14H,5-7,12H2,1-4H3,(H2,18,19,21)
InChIKeyHTLDJXRPDJGFGP-UHFFFAOYSA-N
MW308.49 g/mol
LogP3.87
Rot. Bonds8

About 1-[(4-methoxyphenyl)methyl]-3-(6-methylheptan-2-yl)thiourea

1-[(4-methoxyphenyl)methyl]-3-(6-methylheptan-2-yl)thiourea (PubChem CID 3838733) has the molecular formula C17H28N2OS and a molecular weight of 308.49 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-3-(6-methylheptan-2-yl)thiourea.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-3-(6-methylheptan-2-yl)thiourea
PubChem CID3838733
Molecular FormulaC17H28N2OS
Molecular Weight308.49 g/mol
Exact Mass308.19
IUPAC Name1-[(4-methoxyphenyl)methyl]-3-(6-methylheptan-2-yl)thiourea
SMILESCOc1ccc(CNC(=S)NC(C)CCCC(C)C)cc1
InChIInChI=1S/C17H28N2OS/c1-13(2)6-5-7-14(3)19-17(21)18-12-15-8-10-16(20-4)11-9-15/h8-11,13-14H,5-7,12H2,1-4H3,(H2,18,19,21)
InChIKeyHTLDJXRPDJGFGP-UHFFFAOYSA-N
XLogP3.87
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.49
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-benzhydryl-3-[(4-methoxyphenyl)methyl]thiourea
CID 8618623
1-[(4-methoxyphenyl)methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine
CID 111203856
1-[(4-methoxyphenyl)methyl]-3-[(1S)-1-thiophen-2-ylethyl]thiourea
CID 8725605
1-[(4-methoxyphenyl)methyl]-3-(4-propan-2-ylphenyl)thiourea
CID 972265
2-[(4-methoxyphenyl)methyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide
CID 111024362
1-[2-[di(propan-2-yl)amino]ethyl]-3-[(4-methoxyphenyl)methyl]thiourea
CID 8743081
2-[(4-methoxyphenyl)methylcarbamothioylamino]ethyl-di(propan-2-yl)azanium
CID 8743080
1-(2-methoxyethyl)-3-[(4-methoxyphenyl)methylcarbamothioylamino]thiourea
CID 8654299
1-[(4-methoxyphenyl)methyl]-3-(2-methylprop-2-enyl)thiourea
CID 3452580
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-[(4-methoxyphenyl)methyl]-3-(6-methylheptan-2-yl)guanidine
CID 111768027
N-[(4-methoxyphenyl)methyl]hexan-2-amine
CID 43760039
N-[(4-methoxyphenyl)methyl]-3-methylbutanamide
CID 877839

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-(6-methylheptan-2-yl)thiourea?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-(6-methylheptan-2-yl)thiourea (CID 3838733) is 1-[(4-methoxyphenyl)methyl]-3-(6-methylheptan-2-yl)thiourea.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-3-(6-methylheptan-2-yl)thiourea?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-3-(6-methylheptan-2-yl)thiourea is COc1ccc(CNC(=S)NC(C)CCCC(C)C)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-3-(6-methylheptan-2-yl)thiourea?
The InChIKey is HTLDJXRPDJGFGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2OS/c1-13(2)6-5-7-14(3)19-17(21)18-12-15-8-10-16(20-4)11-9-15/h8-11,13-14H,5-7,12H2,1-4H3,(H2,18,19,21).
What are the key properties of 1-[(4-methoxyphenyl)methyl]-3-(6-methylheptan-2-yl)thiourea?
1-[(4-methoxyphenyl)methyl]-3-(6-methylheptan-2-yl)thiourea has a molecular weight of 308.49 g/mol, XLogP of 3.87, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-3-(6-methylheptan-2-yl)thiourea is sourced from PubChem (CID 3838733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).