1-ethyl-3-[(S)-(4-methylphenyl)-phenylmethyl]thiourea

C17H20N2S — CID 8696622

IUPAC1-ethyl-3-[(S)-(4-methylphenyl)-phenylmethyl]thiourea
SMILESCCNC(=S)N[C@@H](c1ccccc1)c1ccc(C)cc1
InChIInChI=1S/C17H20N2S/c1-3-18-17(20)19-16(14-7-5-4-6-8-14)15-11-9-13(2)10-12-15/h4-12,16H,3H2,1-2H3,(H2,18,19,20)/t16-/m0/s1
InChIKeyBWZKFIYMNSCSEY-INIZCTEOSA-N
MW284.43 g/mol
LogP3.57
Rot. Bonds4

About 1-ethyl-3-[(S)-(4-methylphenyl)-phenylmethyl]thiourea

1-ethyl-3-[(S)-(4-methylphenyl)-phenylmethyl]thiourea (PubChem CID 8696622) has the molecular formula C17H20N2S and a molecular weight of 284.43 g/mol. Its IUPAC name is 1-ethyl-3-[(S)-(4-methylphenyl)-phenylmethyl]thiourea.

Molecular Properties

Compound Name1-ethyl-3-[(S)-(4-methylphenyl)-phenylmethyl]thiourea
PubChem CID8696622
Molecular FormulaC17H20N2S
Molecular Weight284.43 g/mol
Exact Mass284.13
IUPAC Name1-ethyl-3-[(S)-(4-methylphenyl)-phenylmethyl]thiourea
SMILESCCNC(=S)N[C@@H](c1ccccc1)c1ccc(C)cc1
InChIInChI=1S/C17H20N2S/c1-3-18-17(20)19-16(14-7-5-4-6-8-14)15-11-9-13(2)10-12-15/h4-12,16H,3H2,1-2H3,(H2,18,19,20)/t16-/m0/s1
InChIKeyBWZKFIYMNSCSEY-INIZCTEOSA-N
XLogP3.57
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.43
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-3-[(4-methoxyphenyl)-phenylmethyl]thiourea
CID 2900428
1-(2-methoxyethyl)-3-[(R)-(4-methylphenyl)-phenylmethyl]thiourea
CID 8696634
1-[(S)-(4-methylphenyl)-phenylmethyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 8696676
N-[(4-methylphenyl)-phenylmethyl]ethanamine
CID 43389847
1-ethyl-3-[(R)-(4-ethylphenyl)-(3-fluorophenyl)methyl]thiourea
CID 9098097
1-[(4-methylphenyl)-phenylmethyl]-3-propylurea
CID 133230842
ethyl N-[(4-methylphenyl)-phenylmethyl]carbamate
CID 50917501
1-benzhydryl-3-[(2-bromophenyl)methyl]thiourea
CID 3772875
1-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-3-propylthiourea
CID 9283722
1-benzhydryl-3-[2-(2-methoxy-5-methylphenyl)ethyl]thiourea
CID 91394537
ethyl 3-[[(S)-(4-methylphenyl)-phenylmethyl]carbamothioylamino]benzoate
CID 100660960
N-[(S)-(4-methylphenyl)-phenylmethyl]benzamide
CID 8798062

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(S)-(4-methylphenyl)-phenylmethyl]thiourea?
The IUPAC name of 1-ethyl-3-[(S)-(4-methylphenyl)-phenylmethyl]thiourea (CID 8696622) is 1-ethyl-3-[(S)-(4-methylphenyl)-phenylmethyl]thiourea.
What is the SMILES notation for 1-ethyl-3-[(S)-(4-methylphenyl)-phenylmethyl]thiourea?
The canonical SMILES for 1-ethyl-3-[(S)-(4-methylphenyl)-phenylmethyl]thiourea is CCNC(=S)N[C@@H](c1ccccc1)c1ccc(C)cc1.
What is the InChIKey of 1-ethyl-3-[(S)-(4-methylphenyl)-phenylmethyl]thiourea?
The InChIKey is BWZKFIYMNSCSEY-INIZCTEOSA-N. The full InChI is InChI=1S/C17H20N2S/c1-3-18-17(20)19-16(14-7-5-4-6-8-14)15-11-9-13(2)10-12-15/h4-12,16H,3H2,1-2H3,(H2,18,19,20)/t16-/m0/s1.
What are the key properties of 1-ethyl-3-[(S)-(4-methylphenyl)-phenylmethyl]thiourea?
1-ethyl-3-[(S)-(4-methylphenyl)-phenylmethyl]thiourea has a molecular weight of 284.43 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(S)-(4-methylphenyl)-phenylmethyl]thiourea is sourced from PubChem (CID 8696622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).