1-[2-(N,4-dimethylanilino)ethyl]-3-(4-propan-2-yloxyphenyl)thiourea

C20H27N3OS — CID 100754053

IUPAC1-[2-(N,4-dimethylanilino)ethyl]-3-(4-propan-2-yloxyphenyl)thiourea
SMILESCc1ccc(N(C)CCNC(=S)Nc2ccc(OC(C)C)cc2)cc1
InChIInChI=1S/C20H27N3OS/c1-15(2)24-19-11-7-17(8-12-19)22-20(25)21-13-14-23(4)18-9-5-16(3)6-10-18/h5-12,15H,13-14H2,1-4H3,(H2,21,22,25)
InChIKeyQSTSJJIZCKVOSI-UHFFFAOYSA-N
MW357.52 g/mol
LogP4.21
Rot. Bonds7

About 1-[2-(N,4-dimethylanilino)ethyl]-3-(4-propan-2-yloxyphenyl)thiourea

1-[2-(N,4-dimethylanilino)ethyl]-3-(4-propan-2-yloxyphenyl)thiourea (PubChem CID 100754053) has the molecular formula C20H27N3OS and a molecular weight of 357.52 g/mol. Its IUPAC name is 1-[2-(N,4-dimethylanilino)ethyl]-3-(4-propan-2-yloxyphenyl)thiourea.

Molecular Properties

Compound Name1-[2-(N,4-dimethylanilino)ethyl]-3-(4-propan-2-yloxyphenyl)thiourea
PubChem CID100754053
Molecular FormulaC20H27N3OS
Molecular Weight357.52 g/mol
Exact Mass357.19
IUPAC Name1-[2-(N,4-dimethylanilino)ethyl]-3-(4-propan-2-yloxyphenyl)thiourea
SMILESCc1ccc(N(C)CCNC(=S)Nc2ccc(OC(C)C)cc2)cc1
InChIInChI=1S/C20H27N3OS/c1-15(2)24-19-11-7-17(8-12-19)22-20(25)21-13-14-23(4)18-9-5-16(3)6-10-18/h5-12,15H,13-14H2,1-4H3,(H2,21,22,25)
InChIKeyQSTSJJIZCKVOSI-UHFFFAOYSA-N
XLogP4.21
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.52
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'thio_urea_B(9)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[2-(N-ethyl-4-methylanilino)ethyl]-3-(4-propan-2-yloxyphenyl)thiourea
CID 100753484
1-(4-bromophenyl)-3-[2-(N,4-dimethylanilino)ethyl]thiourea
CID 100753736
1-[2-(N,4-dimethylanilino)ethyl]-3-pyridin-4-ylthiourea
CID 100754175
1-(4-bromo-3-chlorophenyl)-3-[2-(N,4-dimethylanilino)ethyl]thiourea
CID 100753935
3-[(4-propan-2-yloxyphenyl)carbamothioylamino]propanoic acid
CID 3008622
1-(2-chlorophenyl)-3-[2-(N,4-dimethylanilino)ethyl]thiourea
CID 100753704
1-[3-(4-methoxyphenyl)propyl]-3-(4-propan-2-yloxyphenyl)thiourea
CID 100677810
N-[(4-methylphenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 823882
1-methyl-3-(4-propan-2-yloxyphenyl)thiourea
CID 59748887
1-[2-(N,4-dimethylanilino)ethyl]-3-(4-methyl-2-pyridinyl)thiourea
CID 100754160
1-(4-bromo-3-methylphenyl)-3-[2-(N-ethyl-4-methylanilino)ethyl]thiourea
CID 100753254
1-(4-bromo-3-chlorophenyl)-3-[2-(4-methoxy-N-methylanilino)ethyl]thiourea
CID 100754501

Frequently Asked Questions

What is the IUPAC name of 1-[2-(N,4-dimethylanilino)ethyl]-3-(4-propan-2-yloxyphenyl)thiourea?
The IUPAC name of 1-[2-(N,4-dimethylanilino)ethyl]-3-(4-propan-2-yloxyphenyl)thiourea (CID 100754053) is 1-[2-(N,4-dimethylanilino)ethyl]-3-(4-propan-2-yloxyphenyl)thiourea.
What is the SMILES notation for 1-[2-(N,4-dimethylanilino)ethyl]-3-(4-propan-2-yloxyphenyl)thiourea?
The canonical SMILES for 1-[2-(N,4-dimethylanilino)ethyl]-3-(4-propan-2-yloxyphenyl)thiourea is Cc1ccc(N(C)CCNC(=S)Nc2ccc(OC(C)C)cc2)cc1.
What is the InChIKey of 1-[2-(N,4-dimethylanilino)ethyl]-3-(4-propan-2-yloxyphenyl)thiourea?
The InChIKey is QSTSJJIZCKVOSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3OS/c1-15(2)24-19-11-7-17(8-12-19)22-20(25)21-13-14-23(4)18-9-5-16(3)6-10-18/h5-12,15H,13-14H2,1-4H3,(H2,21,22,25).
What are the key properties of 1-[2-(N,4-dimethylanilino)ethyl]-3-(4-propan-2-yloxyphenyl)thiourea?
1-[2-(N,4-dimethylanilino)ethyl]-3-(4-propan-2-yloxyphenyl)thiourea has a molecular weight of 357.52 g/mol, XLogP of 4.21, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(N,4-dimethylanilino)ethyl]-3-(4-propan-2-yloxyphenyl)thiourea is sourced from PubChem (CID 100754053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).