1-[4-(dimethylamino)phenyl]-3-[(E)-[2-(3,4,5-trimethoxyphenyl)-1H-indol-3-yl]methylideneamino]thiourea

C27H29N5O3S — CID 137333658

IUPAC1-[4-(dimethylamino)phenyl]-3-[(E)-[2-(3,4,5-trimethoxyphenyl)-1H-indol-3-yl]methylideneamino]thiourea
SMILESCOc1cc(-c2[nH]c3ccccc3c2/C=N/NC(=S)Nc2ccc(N(C)C)cc2)cc(OC)c1OC
InChIInChI=1S/C27H29N5O3S/c1-32(2)19-12-10-18(11-13-19)29-27(36)31-28-16-21-20-8-6-7-9-22(20)30-25(21)17-14-23(33-3)26(35-5)24(15-17)34-4/h6-16,30H,1-5H3,(H2,29,31,36)/b28-16+
InChIKeyVEQMUQGMWGJKRP-LQKURTRISA-N
MW503.63 g/mol
LogP5.25
Rot. Bonds8

About 1-[4-(dimethylamino)phenyl]-3-[(E)-[2-(3,4,5-trimethoxyphenyl)-1H-indol-3-yl]methylideneamino]thiourea

1-[4-(dimethylamino)phenyl]-3-[(E)-[2-(3,4,5-trimethoxyphenyl)-1H-indol-3-yl]methylideneamino]thiourea (PubChem CID 137333658) has the molecular formula C27H29N5O3S and a molecular weight of 503.63 g/mol. Its IUPAC name is 1-[4-(dimethylamino)phenyl]-3-[(E)-[2-(3,4,5-trimethoxyphenyl)-1H-indol-3-yl]methylideneamino]thiourea.

Molecular Properties

Compound Name1-[4-(dimethylamino)phenyl]-3-[(E)-[2-(3,4,5-trimethoxyphenyl)-1H-indol-3-yl]methylideneamino]thiourea
PubChem CID137333658
Molecular FormulaC27H29N5O3S
Molecular Weight503.63 g/mol
Exact Mass503.20
IUPAC Name1-[4-(dimethylamino)phenyl]-3-[(E)-[2-(3,4,5-trimethoxyphenyl)-1H-indol-3-yl]methylideneamino]thiourea
SMILESCOc1cc(-c2[nH]c3ccccc3c2/C=N/NC(=S)Nc2ccc(N(C)C)cc2)cc(OC)c1OC
InChIInChI=1S/C27H29N5O3S/c1-32(2)19-12-10-18(11-13-19)29-27(36)31-28-16-21-20-8-6-7-9-22(20)30-25(21)17-14-23(33-3)26(35-5)24(15-17)34-4/h6-16,30H,1-5H3,(H2,29,31,36)/b28-16+
InChIKeyVEQMUQGMWGJKRP-LQKURTRISA-N
XLogP5.25
TPSA83.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.63
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-(4-bromophenyl)-1H-indol-3-yl]methylideneamino]-3-[4-(dimethylamino)phenyl]thiourea
CID 137333629
1-[(E)-[2-(4-chlorophenyl)-1H-indol-3-yl]methylideneamino]-3-(2-methoxyphenyl)thiourea
CID 135713209
1-[(Z)-(2-phenyl-1H-indol-3-yl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 136746274
1-(4-propan-2-ylphenyl)-3-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea
CID 7965645
N-(4-methylphenyl)-N'-[(E)-(2-phenyl-1H-indol-3-yl)methylideneamino]oxamide
CID 135785163
methyl 4-[[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]carbamothioylamino]benzoate
CID 5499320
3,4,5-trimethoxy-N-[2-[(2E)-2-[(2-methyl-1H-indol-3-yl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 135648148
1-[(2-methoxynaphthalen-1-yl)methylideneamino]-3-(3-methylphenyl)thiourea
CID 693364
1-[(2,3-dimethoxyphenyl)methylideneamino]-3-(4-methylphenyl)thiourea
CID 4981057
1-[(E)-1H-indol-3-ylmethylideneamino]-3-(2-methoxyphenyl)thiourea
CID 135683948
N-[4-[[(Z)-[4-(dimethylamino)phenyl]methylideneamino]carbamoyl]phenyl]-3,4,5-trimethoxybenzamide
CID 6435593
1-(1H-indol-3-ylmethylideneamino)-3-(4-methylphenyl)thiourea
CID 910437

Frequently Asked Questions

What is the IUPAC name of 1-[4-(dimethylamino)phenyl]-3-[(E)-[2-(3,4,5-trimethoxyphenyl)-1H-indol-3-yl]methylideneamino]thiourea?
The IUPAC name of 1-[4-(dimethylamino)phenyl]-3-[(E)-[2-(3,4,5-trimethoxyphenyl)-1H-indol-3-yl]methylideneamino]thiourea (CID 137333658) is 1-[4-(dimethylamino)phenyl]-3-[(E)-[2-(3,4,5-trimethoxyphenyl)-1H-indol-3-yl]methylideneamino]thiourea.
What is the SMILES notation for 1-[4-(dimethylamino)phenyl]-3-[(E)-[2-(3,4,5-trimethoxyphenyl)-1H-indol-3-yl]methylideneamino]thiourea?
The canonical SMILES for 1-[4-(dimethylamino)phenyl]-3-[(E)-[2-(3,4,5-trimethoxyphenyl)-1H-indol-3-yl]methylideneamino]thiourea is COc1cc(-c2[nH]c3ccccc3c2/C=N/NC(=S)Nc2ccc(N(C)C)cc2)cc(OC)c1OC.
What is the InChIKey of 1-[4-(dimethylamino)phenyl]-3-[(E)-[2-(3,4,5-trimethoxyphenyl)-1H-indol-3-yl]methylideneamino]thiourea?
The InChIKey is VEQMUQGMWGJKRP-LQKURTRISA-N. The full InChI is InChI=1S/C27H29N5O3S/c1-32(2)19-12-10-18(11-13-19)29-27(36)31-28-16-21-20-8-6-7-9-22(20)30-25(21)17-14-23(33-3)26(35-5)24(15-17)34-4/h6-16,30H,1-5H3,(H2,29,31,36)/b28-16+.
What are the key properties of 1-[4-(dimethylamino)phenyl]-3-[(E)-[2-(3,4,5-trimethoxyphenyl)-1H-indol-3-yl]methylideneamino]thiourea?
1-[4-(dimethylamino)phenyl]-3-[(E)-[2-(3,4,5-trimethoxyphenyl)-1H-indol-3-yl]methylideneamino]thiourea has a molecular weight of 503.63 g/mol, XLogP of 5.25, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dimethylamino)phenyl]-3-[(E)-[2-(3,4,5-trimethoxyphenyl)-1H-indol-3-yl]methylideneamino]thiourea is sourced from PubChem (CID 137333658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).