1-[2-(4-methoxy-N-methylanilino)ethyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea

C19H26N4O3S2 — CID 100754476

IUPAC1-[2-(4-methoxy-N-methylanilino)ethyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea
SMILESCOc1ccc(N(C)CCNC(=S)Nc2cccc(N(C)S(C)(=O)=O)c2)cc1
InChIInChI=1S/C19H26N4O3S2/c1-22(16-8-10-18(26-3)11-9-16)13-12-20-19(27)21-15-6-5-7-17(14-15)23(2)28(4,24)25/h5-11,14H,12-13H2,1-4H3,(H2,20,21,27)
InChIKeyAEWVOYLVVWZRRV-UHFFFAOYSA-N
MW422.58 g/mol
LogP2.51
Rot. Bonds8

About 1-[2-(4-methoxy-N-methylanilino)ethyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea

1-[2-(4-methoxy-N-methylanilino)ethyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea (PubChem CID 100754476) has the molecular formula C19H26N4O3S2 and a molecular weight of 422.58 g/mol. Its IUPAC name is 1-[2-(4-methoxy-N-methylanilino)ethyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea.

Molecular Properties

Compound Name1-[2-(4-methoxy-N-methylanilino)ethyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea
PubChem CID100754476
Molecular FormulaC19H26N4O3S2
Molecular Weight422.58 g/mol
Exact Mass422.14
IUPAC Name1-[2-(4-methoxy-N-methylanilino)ethyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea
SMILESCOc1ccc(N(C)CCNC(=S)Nc2cccc(N(C)S(C)(=O)=O)c2)cc1
InChIInChI=1S/C19H26N4O3S2/c1-22(16-8-10-18(26-3)11-9-16)13-12-20-19(27)21-15-6-5-7-17(14-15)23(2)28(4,24)25/h5-11,14H,12-13H2,1-4H3,(H2,20,21,27)
InChIKeyAEWVOYLVVWZRRV-UHFFFAOYSA-N
XLogP2.51
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.58
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', '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-[3-(4-methoxyphenyl)propyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea
CID 100677505
1-butyl-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea
CID 100607309
1-[2-(N-ethyl-4-methylanilino)ethyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea
CID 100753326
1-[3-(3,4-dimethoxyphenyl)propyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea
CID 100703468
1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea
CID 100760555
1-benzyl-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea
CID 100583194
1-(4-bromo-3-chlorophenyl)-3-[2-(4-methoxy-N-methylanilino)ethyl]thiourea
CID 100754501
1-[2-(2-chlorophenoxy)ethyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea
CID 100749935
3-(4-methoxyphenyl)-N-[3-[methyl(methylsulfonyl)amino]phenyl]prop-2-enamide
CID 71820192
ethyl 2-chloro-5-[2-(4-methoxy-N-methylanilino)ethylcarbamothioylamino]benzoate
CID 100754615
ethyl 2-chloro-4-[2-(4-methoxy-N-methylanilino)ethylcarbamothioylamino]benzoate
CID 100754623
1-[3-[(4-fluorophenyl)methylsulfanyl]propyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea
CID 100698893

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methoxy-N-methylanilino)ethyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea?
The IUPAC name of 1-[2-(4-methoxy-N-methylanilino)ethyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea (CID 100754476) is 1-[2-(4-methoxy-N-methylanilino)ethyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea.
What is the SMILES notation for 1-[2-(4-methoxy-N-methylanilino)ethyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea?
The canonical SMILES for 1-[2-(4-methoxy-N-methylanilino)ethyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea is COc1ccc(N(C)CCNC(=S)Nc2cccc(N(C)S(C)(=O)=O)c2)cc1.
What is the InChIKey of 1-[2-(4-methoxy-N-methylanilino)ethyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea?
The InChIKey is AEWVOYLVVWZRRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O3S2/c1-22(16-8-10-18(26-3)11-9-16)13-12-20-19(27)21-15-6-5-7-17(14-15)23(2)28(4,24)25/h5-11,14H,12-13H2,1-4H3,(H2,20,21,27).
What are the key properties of 1-[2-(4-methoxy-N-methylanilino)ethyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea?
1-[2-(4-methoxy-N-methylanilino)ethyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea has a molecular weight of 422.58 g/mol, XLogP of 2.51, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methoxy-N-methylanilino)ethyl]-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea is sourced from PubChem (CID 100754476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).