1-[(S)-(4-methoxyphenyl)-phenylmethyl]-3-(2-methylprop-2-enyl)thiourea

C19H22N2OS — CID 9216061

IUPAC1-[(S)-(4-methoxyphenyl)-phenylmethyl]-3-(2-methylprop-2-enyl)thiourea
SMILESC=C(C)CNC(=S)N[C@@H](c1ccccc1)c1ccc(OC)cc1
InChIInChI=1S/C19H22N2OS/c1-14(2)13-20-19(23)21-18(15-7-5-4-6-8-15)16-9-11-17(22-3)12-10-16/h4-12,18H,1,13H2,2-3H3,(H2,20,21,23)/t18-/m0/s1
InChIKeyISBBZOPGPJICBO-SFHVURJKSA-N
MW326.47 g/mol
LogP3.82
Rot. Bonds6

About 1-[(S)-(4-methoxyphenyl)-phenylmethyl]-3-(2-methylprop-2-enyl)thiourea

1-[(S)-(4-methoxyphenyl)-phenylmethyl]-3-(2-methylprop-2-enyl)thiourea (PubChem CID 9216061) has the molecular formula C19H22N2OS and a molecular weight of 326.47 g/mol. Its IUPAC name is 1-[(S)-(4-methoxyphenyl)-phenylmethyl]-3-(2-methylprop-2-enyl)thiourea.

Molecular Properties

Compound Name1-[(S)-(4-methoxyphenyl)-phenylmethyl]-3-(2-methylprop-2-enyl)thiourea
PubChem CID9216061
Molecular FormulaC19H22N2OS
Molecular Weight326.47 g/mol
Exact Mass326.15
IUPAC Name1-[(S)-(4-methoxyphenyl)-phenylmethyl]-3-(2-methylprop-2-enyl)thiourea
SMILESC=C(C)CNC(=S)N[C@@H](c1ccccc1)c1ccc(OC)cc1
InChIInChI=1S/C19H22N2OS/c1-14(2)13-20-19(23)21-18(15-7-5-4-6-8-15)16-9-11-17(22-3)12-10-16/h4-12,18H,1,13H2,2-3H3,(H2,20,21,23)/t18-/m0/s1
InChIKeyISBBZOPGPJICBO-SFHVURJKSA-N
XLogP3.82
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.47
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-3-[(4-methoxyphenyl)-phenylmethyl]thiourea
CID 2900428
1-benzhydryl-3-[(4-methoxyphenyl)methyl]thiourea
CID 8618623
1-[3-(dimethylamino)propyl]-3-[(R)-(4-methoxyphenyl)-phenylmethyl]thiourea
CID 9216300
1-[(4-methoxyphenyl)methyl]-3-(2-methylprop-2-enyl)thiourea
CID 3452580
1-[(R)-(4-methoxyphenyl)-phenylmethyl]-3-(3-morpholin-4-ylpropyl)thiourea
CID 9216219
1-[(R)-(4-methoxyphenyl)-phenylmethyl]-3-(3-methylphenyl)thiourea
CID 9216074
1-(2-methoxyethyl)-3-[(R)-(4-methylphenyl)-phenylmethyl]thiourea
CID 8696634
1-(2,5-dimethylphenyl)-3-[(R)-(4-methoxyphenyl)-phenylmethyl]thiourea
CID 9216135
[(S)-(4-methoxyphenyl)-phenylmethyl]urea
CID 870966
1-ethyl-3-[(S)-(4-methylphenyl)-phenylmethyl]thiourea
CID 8696622
N-[(4-methoxyphenyl)-phenylmethyl]-2-methylpropanamide
CID 46419913
1-(2-methylprop-2-enyl)-3-(4-phenoxyphenyl)thiourea
CID 3625084

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-(4-methoxyphenyl)-phenylmethyl]-3-(2-methylprop-2-enyl)thiourea?
The IUPAC name of 1-[(S)-(4-methoxyphenyl)-phenylmethyl]-3-(2-methylprop-2-enyl)thiourea (CID 9216061) is 1-[(S)-(4-methoxyphenyl)-phenylmethyl]-3-(2-methylprop-2-enyl)thiourea.
What is the SMILES notation for 1-[(S)-(4-methoxyphenyl)-phenylmethyl]-3-(2-methylprop-2-enyl)thiourea?
The canonical SMILES for 1-[(S)-(4-methoxyphenyl)-phenylmethyl]-3-(2-methylprop-2-enyl)thiourea is C=C(C)CNC(=S)N[C@@H](c1ccccc1)c1ccc(OC)cc1.
What is the InChIKey of 1-[(S)-(4-methoxyphenyl)-phenylmethyl]-3-(2-methylprop-2-enyl)thiourea?
The InChIKey is ISBBZOPGPJICBO-SFHVURJKSA-N. The full InChI is InChI=1S/C19H22N2OS/c1-14(2)13-20-19(23)21-18(15-7-5-4-6-8-15)16-9-11-17(22-3)12-10-16/h4-12,18H,1,13H2,2-3H3,(H2,20,21,23)/t18-/m0/s1.
What are the key properties of 1-[(S)-(4-methoxyphenyl)-phenylmethyl]-3-(2-methylprop-2-enyl)thiourea?
1-[(S)-(4-methoxyphenyl)-phenylmethyl]-3-(2-methylprop-2-enyl)thiourea has a molecular weight of 326.47 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-(4-methoxyphenyl)-phenylmethyl]-3-(2-methylprop-2-enyl)thiourea is sourced from PubChem (CID 9216061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).