3-(3-chloro-4-methoxyphenyl)-1-[3-(diethylamino)propyl]-1-[(1-ethylindol-3-yl)methyl]thiourea

C26H35ClN4OS — CID 53204645

IUPAC3-(3-chloro-4-methoxyphenyl)-1-[3-(diethylamino)propyl]-1-[(1-ethylindol-3-yl)methyl]thiourea
SMILESCCN(CC)CCCN(Cc1cn(CC)c2ccccc12)C(=S)Nc1ccc(OC)c(Cl)c1
InChIInChI=1S/C26H35ClN4OS/c1-5-29(6-2)15-10-16-31(26(33)28-21-13-14-25(32-4)23(27)17-21)19-20-18-30(7-3)24-12-9-8-11-22(20)24/h8-9,11-14,17-18H,5-7,10,15-16,19H2,1-4H3,(H,28,33)
InChIKeyMTHMIFWHNGSWJE-UHFFFAOYSA-N
MW487.11 g/mol
LogP6.25
Rot. Bonds11

About 3-(3-chloro-4-methoxyphenyl)-1-[3-(diethylamino)propyl]-1-[(1-ethylindol-3-yl)methyl]thiourea

3-(3-chloro-4-methoxyphenyl)-1-[3-(diethylamino)propyl]-1-[(1-ethylindol-3-yl)methyl]thiourea (PubChem CID 53204645) has the molecular formula C26H35ClN4OS and a molecular weight of 487.11 g/mol. Its IUPAC name is 3-(3-chloro-4-methoxyphenyl)-1-[3-(diethylamino)propyl]-1-[(1-ethylindol-3-yl)methyl]thiourea.

Molecular Properties

Compound Name3-(3-chloro-4-methoxyphenyl)-1-[3-(diethylamino)propyl]-1-[(1-ethylindol-3-yl)methyl]thiourea
PubChem CID53204645
Molecular FormulaC26H35ClN4OS
Molecular Weight487.11 g/mol
Exact Mass486.22
IUPAC Name3-(3-chloro-4-methoxyphenyl)-1-[3-(diethylamino)propyl]-1-[(1-ethylindol-3-yl)methyl]thiourea
SMILESCCN(CC)CCCN(Cc1cn(CC)c2ccccc12)C(=S)Nc1ccc(OC)c(Cl)c1
InChIInChI=1S/C26H35ClN4OS/c1-5-29(6-2)15-10-16-31(26(33)28-21-13-14-25(32-4)23(27)17-21)19-20-18-30(7-3)24-12-9-8-11-22(20)24/h8-9,11-14,17-18H,5-7,10,15-16,19H2,1-4H3,(H,28,33)
InChIKeyMTHMIFWHNGSWJE-UHFFFAOYSA-N
XLogP6.25
TPSA32.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.11
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-3-(3,4-dimethylphenyl)-1-[(1-ethylindol-3-yl)methyl]thiourea
CID 4523179
1-[(2R)-butan-2-yl]-3-(4-chloro-2-methoxyphenyl)-1-[(1-ethylindol-3-yl)methyl]thiourea
CID 92660914
1-[3-(diethylamino)propyl]-1-(1H-indol-3-ylmethyl)-3-(3-methoxyphenyl)thiourea
CID 3608698
3-(3,4-dichlorophenyl)-1-[2-(diethylamino)ethyl]-1-ethylthiourea
CID 3559038
N-(3-chloro-4-methoxyphenyl)-2-(4-oxoquinolin-1-yl)acetamide
CID 47779782
1-benzyl-3-(3-chloro-4-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 3504371
1,1-dibutyl-3-(3,4-dichlorophenyl)thiourea
CID 19653145
N-(3-chloro-4-methoxyphenyl)-2-[ethyl(3-hydroxypropyl)amino]acetamide
CID 115669592
1-(3-chloro-4-methoxyphenyl)-2-[[2-(diethylaminomethyl)phenyl]methyl]guanidine;hydroiodide
CID 111036325
3-(3,4-dichlorophenyl)-1,1-dipentylthiourea
CID 19653299
N-(3-chloro-4-methoxyphenyl)-2-[ethyl(heptyl)amino]acetamide
CID 19855901
3-(3-chloro-4-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)-1-[(1-propyl-3,4-dihydro-2H-quinolin-6-yl)methyl]thiourea
CID 46373099

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methoxyphenyl)-1-[3-(diethylamino)propyl]-1-[(1-ethylindol-3-yl)methyl]thiourea?
The IUPAC name of 3-(3-chloro-4-methoxyphenyl)-1-[3-(diethylamino)propyl]-1-[(1-ethylindol-3-yl)methyl]thiourea (CID 53204645) is 3-(3-chloro-4-methoxyphenyl)-1-[3-(diethylamino)propyl]-1-[(1-ethylindol-3-yl)methyl]thiourea.
What is the SMILES notation for 3-(3-chloro-4-methoxyphenyl)-1-[3-(diethylamino)propyl]-1-[(1-ethylindol-3-yl)methyl]thiourea?
The canonical SMILES for 3-(3-chloro-4-methoxyphenyl)-1-[3-(diethylamino)propyl]-1-[(1-ethylindol-3-yl)methyl]thiourea is CCN(CC)CCCN(Cc1cn(CC)c2ccccc12)C(=S)Nc1ccc(OC)c(Cl)c1.
What is the InChIKey of 3-(3-chloro-4-methoxyphenyl)-1-[3-(diethylamino)propyl]-1-[(1-ethylindol-3-yl)methyl]thiourea?
The InChIKey is MTHMIFWHNGSWJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35ClN4OS/c1-5-29(6-2)15-10-16-31(26(33)28-21-13-14-25(32-4)23(27)17-21)19-20-18-30(7-3)24-12-9-8-11-22(20)24/h8-9,11-14,17-18H,5-7,10,15-16,19H2,1-4H3,(H,28,33).
What are the key properties of 3-(3-chloro-4-methoxyphenyl)-1-[3-(diethylamino)propyl]-1-[(1-ethylindol-3-yl)methyl]thiourea?
3-(3-chloro-4-methoxyphenyl)-1-[3-(diethylamino)propyl]-1-[(1-ethylindol-3-yl)methyl]thiourea has a molecular weight of 487.11 g/mol, XLogP of 6.25, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methoxyphenyl)-1-[3-(diethylamino)propyl]-1-[(1-ethylindol-3-yl)methyl]thiourea is sourced from PubChem (CID 53204645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).