1-(4-ethoxyphenyl)-3-[(2-methyl-1H-indol-5-yl)methyl]thiourea

C19H21N3OS — CID 4101908

IUPAC1-(4-ethoxyphenyl)-3-[(2-methyl-1H-indol-5-yl)methyl]thiourea
SMILESCCOc1ccc(NC(=S)NCc2ccc3[nH]c(C)cc3c2)cc1
InChIInChI=1S/C19H21N3OS/c1-3-23-17-7-5-16(6-8-17)22-19(24)20-12-14-4-9-18-15(11-14)10-13(2)21-18/h4-11,21H,3,12H2,1-2H3,(H2,20,22,24)
InChIKeyRNCUJZICUPVXCV-UHFFFAOYSA-N
MW339.46 g/mol
LogP4.36
Rot. Bonds5

About 1-(4-ethoxyphenyl)-3-[(2-methyl-1H-indol-5-yl)methyl]thiourea

1-(4-ethoxyphenyl)-3-[(2-methyl-1H-indol-5-yl)methyl]thiourea (PubChem CID 4101908) has the molecular formula C19H21N3OS and a molecular weight of 339.46 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-3-[(2-methyl-1H-indol-5-yl)methyl]thiourea.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-3-[(2-methyl-1H-indol-5-yl)methyl]thiourea
PubChem CID4101908
Molecular FormulaC19H21N3OS
Molecular Weight339.46 g/mol
Exact Mass339.14
IUPAC Name1-(4-ethoxyphenyl)-3-[(2-methyl-1H-indol-5-yl)methyl]thiourea
SMILESCCOc1ccc(NC(=S)NCc2ccc3[nH]c(C)cc3c2)cc1
InChIInChI=1S/C19H21N3OS/c1-3-23-17-7-5-16(6-8-17)22-19(24)20-12-14-4-9-18-15(11-14)10-13(2)21-18/h4-11,21H,3,12H2,1-2H3,(H2,20,22,24)
InChIKeyRNCUJZICUPVXCV-UHFFFAOYSA-N
XLogP4.36
TPSA49.08 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(difluoromethoxy)phenyl]-3-[(2-methyl-1H-indol-5-yl)methyl]thiourea
CID 3469845
1-[(2-methyl-1H-indol-5-yl)methyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 3615848
1-(3-bromophenyl)-3-[(2-methyl-1H-indol-5-yl)methyl]thiourea
CID 5153277
1-[4-(4-ethoxyphenoxy)phenyl]-3-[(4-methoxyphenyl)methyl]thiourea
CID 18274591
1-(2-ethyl-6-methylphenyl)-3-[(2-methyl-1H-indol-5-yl)methyl]thiourea
CID 4292478
4-[[(4-ethoxyphenyl)carbamothioylamino]methyl]benzoic acid
CID 17284489
(2-methyl-1H-indol-5-yl)methylcarbamic acid
CID 118078535
1-(4-ethoxyphenyl)-3-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]thiourea
CID 100668153
1,3-bis(4-ethoxyphenyl)thiourea;dysprosium
CID 88592955
1,3-bis(4-ethoxyphenyl)thiourea;germane
CID 172997762
1,3-bis(4-ethoxyphenyl)thiourea;neodymium
CID 87072028
1-[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[(2-methyl-1H-indol-5-yl)methyl]urea
CID 18564333

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-3-[(2-methyl-1H-indol-5-yl)methyl]thiourea?
The IUPAC name of 1-(4-ethoxyphenyl)-3-[(2-methyl-1H-indol-5-yl)methyl]thiourea (CID 4101908) is 1-(4-ethoxyphenyl)-3-[(2-methyl-1H-indol-5-yl)methyl]thiourea.
What is the SMILES notation for 1-(4-ethoxyphenyl)-3-[(2-methyl-1H-indol-5-yl)methyl]thiourea?
The canonical SMILES for 1-(4-ethoxyphenyl)-3-[(2-methyl-1H-indol-5-yl)methyl]thiourea is CCOc1ccc(NC(=S)NCc2ccc3[nH]c(C)cc3c2)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-3-[(2-methyl-1H-indol-5-yl)methyl]thiourea?
The InChIKey is RNCUJZICUPVXCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3OS/c1-3-23-17-7-5-16(6-8-17)22-19(24)20-12-14-4-9-18-15(11-14)10-13(2)21-18/h4-11,21H,3,12H2,1-2H3,(H2,20,22,24).
What are the key properties of 1-(4-ethoxyphenyl)-3-[(2-methyl-1H-indol-5-yl)methyl]thiourea?
1-(4-ethoxyphenyl)-3-[(2-methyl-1H-indol-5-yl)methyl]thiourea has a molecular weight of 339.46 g/mol, XLogP of 4.36, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-3-[(2-methyl-1H-indol-5-yl)methyl]thiourea is sourced from PubChem (CID 4101908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).