1-[(2R)-butan-2-yl]-3-(4-chloro-2-methoxyphenyl)-1-[(1-ethylindol-3-yl)methyl]thiourea

C23H28ClN3OS — CID 92660914

IUPAC1-[(2R)-butan-2-yl]-3-(4-chloro-2-methoxyphenyl)-1-[(1-ethylindol-3-yl)methyl]thiourea
SMILESCC[C@@H](C)N(Cc1cn(CC)c2ccccc12)C(=S)Nc1ccc(Cl)cc1OC
InChIInChI=1S/C23H28ClN3OS/c1-5-16(3)27(23(29)25-20-12-11-18(24)13-22(20)28-4)15-17-14-26(6-2)21-10-8-7-9-19(17)21/h7-14,16H,5-6,15H2,1-4H3,(H,25,29)/t16-/m1/s1
InChIKeyWAFPMQZHKQUIGY-MRXNPFEDSA-N
MW430.02 g/mol
LogP6.32
Rot. Bonds7

About 1-[(2R)-butan-2-yl]-3-(4-chloro-2-methoxyphenyl)-1-[(1-ethylindol-3-yl)methyl]thiourea

1-[(2R)-butan-2-yl]-3-(4-chloro-2-methoxyphenyl)-1-[(1-ethylindol-3-yl)methyl]thiourea (PubChem CID 92660914) has the molecular formula C23H28ClN3OS and a molecular weight of 430.02 g/mol. Its IUPAC name is 1-[(2R)-butan-2-yl]-3-(4-chloro-2-methoxyphenyl)-1-[(1-ethylindol-3-yl)methyl]thiourea.

Molecular Properties

Compound Name1-[(2R)-butan-2-yl]-3-(4-chloro-2-methoxyphenyl)-1-[(1-ethylindol-3-yl)methyl]thiourea
PubChem CID92660914
Molecular FormulaC23H28ClN3OS
Molecular Weight430.02 g/mol
Exact Mass429.16
IUPAC Name1-[(2R)-butan-2-yl]-3-(4-chloro-2-methoxyphenyl)-1-[(1-ethylindol-3-yl)methyl]thiourea
SMILESCC[C@@H](C)N(Cc1cn(CC)c2ccccc12)C(=S)Nc1ccc(Cl)cc1OC
InChIInChI=1S/C23H28ClN3OS/c1-5-16(3)27(23(29)25-20-12-11-18(24)13-22(20)28-4)15-17-14-26(6-2)21-10-8-7-9-19(17)21/h7-14,16H,5-6,15H2,1-4H3,(H,25,29)/t16-/m1/s1
InChIKeyWAFPMQZHKQUIGY-MRXNPFEDSA-N
XLogP6.32
TPSA29.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.02
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-butan-2-yl-3-(2,5-dimethylphenyl)-1-[(1-ethylindol-3-yl)methyl]thiourea
CID 53206895
1-[(1-ethylindol-3-yl)methyl]-3-(2-methylphenyl)-1-propan-2-ylthiourea
CID 53206865
3-(3-chloro-4-methoxyphenyl)-1-[3-(diethylamino)propyl]-1-[(1-ethylindol-3-yl)methyl]thiourea
CID 53204645
[1-[(5-chloro-2-methoxyphenyl)methyl]indol-3-yl]methanol
CID 66398877
1-cyclohexyl-3-(2-ethoxyphenyl)-1-[(1-ethylindol-3-yl)methyl]thiourea
CID 53206863
3-(3-chloro-2-methylphenyl)-1-[(1-methylindol-3-yl)methyl]-1-propan-2-ylthiourea
CID 53206783
1-benzyl-3-(3,4-dimethylphenyl)-1-[(1-ethylindol-3-yl)methyl]thiourea
CID 4523179
3-(4-chloro-2-methoxyphenyl)-1-cyclopropyl-1-(pyridin-2-ylmethyl)thiourea
CID 17382595
3-(4-chloro-2-methoxyphenyl)-1-[(2-ethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 17387905
[1-[(2,5-dichlorophenyl)methyl]indol-3-yl]methanol
CID 66399928
[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1-ethylindole-3-carboxylate
CID 24520196
N-[4-(1-ethylindol-3-yl)butan-2-yl]-3,4,5-trimethoxybenzamide
CID 5165253

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-butan-2-yl]-3-(4-chloro-2-methoxyphenyl)-1-[(1-ethylindol-3-yl)methyl]thiourea?
The IUPAC name of 1-[(2R)-butan-2-yl]-3-(4-chloro-2-methoxyphenyl)-1-[(1-ethylindol-3-yl)methyl]thiourea (CID 92660914) is 1-[(2R)-butan-2-yl]-3-(4-chloro-2-methoxyphenyl)-1-[(1-ethylindol-3-yl)methyl]thiourea.
What is the SMILES notation for 1-[(2R)-butan-2-yl]-3-(4-chloro-2-methoxyphenyl)-1-[(1-ethylindol-3-yl)methyl]thiourea?
The canonical SMILES for 1-[(2R)-butan-2-yl]-3-(4-chloro-2-methoxyphenyl)-1-[(1-ethylindol-3-yl)methyl]thiourea is CC[C@@H](C)N(Cc1cn(CC)c2ccccc12)C(=S)Nc1ccc(Cl)cc1OC.
What is the InChIKey of 1-[(2R)-butan-2-yl]-3-(4-chloro-2-methoxyphenyl)-1-[(1-ethylindol-3-yl)methyl]thiourea?
The InChIKey is WAFPMQZHKQUIGY-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H28ClN3OS/c1-5-16(3)27(23(29)25-20-12-11-18(24)13-22(20)28-4)15-17-14-26(6-2)21-10-8-7-9-19(17)21/h7-14,16H,5-6,15H2,1-4H3,(H,25,29)/t16-/m1/s1.
What are the key properties of 1-[(2R)-butan-2-yl]-3-(4-chloro-2-methoxyphenyl)-1-[(1-ethylindol-3-yl)methyl]thiourea?
1-[(2R)-butan-2-yl]-3-(4-chloro-2-methoxyphenyl)-1-[(1-ethylindol-3-yl)methyl]thiourea has a molecular weight of 430.02 g/mol, XLogP of 6.32, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-butan-2-yl]-3-(4-chloro-2-methoxyphenyl)-1-[(1-ethylindol-3-yl)methyl]thiourea is sourced from PubChem (CID 92660914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).