1-[(E)-[2-(4-chlorophenyl)-1H-indol-3-yl]methylideneamino]-3-(2-methoxyphenyl)thiourea

C23H19ClN4OS — CID 135713209

IUPAC1-[(E)-[2-(4-chlorophenyl)-1H-indol-3-yl]methylideneamino]-3-(2-methoxyphenyl)thiourea
SMILESCOc1ccccc1NC(=S)N/N=C/c1c(-c2ccc(Cl)cc2)[nH]c2ccccc12
InChIInChI=1S/C23H19ClN4OS/c1-29-21-9-5-4-8-20(21)27-23(30)28-25-14-18-17-6-2-3-7-19(17)26-22(18)15-10-12-16(24)13-11-15/h2-14,26H,1H3,(H2,27,28,30)/b25-14+
InChIKeyMYFVGGRMOZMSHR-AFUMVMLFSA-N
MW434.95 g/mol
LogP5.82
Rot. Bonds5

About 1-[(E)-[2-(4-chlorophenyl)-1H-indol-3-yl]methylideneamino]-3-(2-methoxyphenyl)thiourea

1-[(E)-[2-(4-chlorophenyl)-1H-indol-3-yl]methylideneamino]-3-(2-methoxyphenyl)thiourea (PubChem CID 135713209) has the molecular formula C23H19ClN4OS and a molecular weight of 434.95 g/mol. Its IUPAC name is 1-[(E)-[2-(4-chlorophenyl)-1H-indol-3-yl]methylideneamino]-3-(2-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[(E)-[2-(4-chlorophenyl)-1H-indol-3-yl]methylideneamino]-3-(2-methoxyphenyl)thiourea
PubChem CID135713209
Molecular FormulaC23H19ClN4OS
Molecular Weight434.95 g/mol
Exact Mass434.10
IUPAC Name1-[(E)-[2-(4-chlorophenyl)-1H-indol-3-yl]methylideneamino]-3-(2-methoxyphenyl)thiourea
SMILESCOc1ccccc1NC(=S)N/N=C/c1c(-c2ccc(Cl)cc2)[nH]c2ccccc12
InChIInChI=1S/C23H19ClN4OS/c1-29-21-9-5-4-8-20(21)27-23(30)28-25-14-18-17-6-2-3-7-19(17)26-22(18)15-10-12-16(24)13-11-15/h2-14,26H,1H3,(H2,27,28,30)/b25-14+
InChIKeyMYFVGGRMOZMSHR-AFUMVMLFSA-N
XLogP5.82
TPSA61.44 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.95
LogP ≤ 55.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_I(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-(2-methoxyphenyl)thiourea
CID 6903336
1-[(E)-1H-indol-3-ylmethylideneamino]-3-(2-methoxyphenyl)thiourea
CID 135683948
1-[(2,6-difluorophenyl)methylideneamino]-3-(2-methoxyphenyl)thiourea
CID 3942663
1-[(Z)-(2-phenyl-1H-indol-3-yl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 136746274
1-[4-(dimethylamino)phenyl]-3-[(E)-[2-(3,4,5-trimethoxyphenyl)-1H-indol-3-yl]methylideneamino]thiourea
CID 137333658
1-(2-methoxyphenyl)-3-[(2-methoxyphenyl)methylideneamino]thiourea
CID 2404947
1-(2-methoxyphenyl)-3-[(E)-naphthalen-1-ylmethylideneamino]thiourea
CID 57398965
(NZ)-N-[[2-(4-chlorophenyl)-1H-indol-3-yl]methylidene]hydroxylamine
CID 136702122
1-[(E)-[2-(4-bromophenyl)-1H-indol-3-yl]methylideneamino]-3-[4-(dimethylamino)phenyl]thiourea
CID 137333629
1-[(3,4-dichlorophenyl)methylideneamino]-3-(2-methoxyphenyl)thiourea
CID 3430599
1-(2-chlorophenyl)-3-[(2-methoxyphenyl)methylideneamino]thiourea
CID 75596656
1-(2-methoxyphenyl)-3-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]thiourea
CID 6906457

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-[2-(4-chlorophenyl)-1H-indol-3-yl]methylideneamino]-3-(2-methoxyphenyl)thiourea?
The IUPAC name of 1-[(E)-[2-(4-chlorophenyl)-1H-indol-3-yl]methylideneamino]-3-(2-methoxyphenyl)thiourea (CID 135713209) is 1-[(E)-[2-(4-chlorophenyl)-1H-indol-3-yl]methylideneamino]-3-(2-methoxyphenyl)thiourea.
What is the SMILES notation for 1-[(E)-[2-(4-chlorophenyl)-1H-indol-3-yl]methylideneamino]-3-(2-methoxyphenyl)thiourea?
The canonical SMILES for 1-[(E)-[2-(4-chlorophenyl)-1H-indol-3-yl]methylideneamino]-3-(2-methoxyphenyl)thiourea is COc1ccccc1NC(=S)N/N=C/c1c(-c2ccc(Cl)cc2)[nH]c2ccccc12.
What is the InChIKey of 1-[(E)-[2-(4-chlorophenyl)-1H-indol-3-yl]methylideneamino]-3-(2-methoxyphenyl)thiourea?
The InChIKey is MYFVGGRMOZMSHR-AFUMVMLFSA-N. The full InChI is InChI=1S/C23H19ClN4OS/c1-29-21-9-5-4-8-20(21)27-23(30)28-25-14-18-17-6-2-3-7-19(17)26-22(18)15-10-12-16(24)13-11-15/h2-14,26H,1H3,(H2,27,28,30)/b25-14+.
What are the key properties of 1-[(E)-[2-(4-chlorophenyl)-1H-indol-3-yl]methylideneamino]-3-(2-methoxyphenyl)thiourea?
1-[(E)-[2-(4-chlorophenyl)-1H-indol-3-yl]methylideneamino]-3-(2-methoxyphenyl)thiourea has a molecular weight of 434.95 g/mol, XLogP of 5.82, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[2-(4-chlorophenyl)-1H-indol-3-yl]methylideneamino]-3-(2-methoxyphenyl)thiourea is sourced from PubChem (CID 135713209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).