1-[3-(2-methoxybenzenecarboximidoyl)-4,5-dimethylthiophen-2-yl]-3-(pyridin-3-ylmethyl)thiourea

C21H22N4OS2 — CID 146533146

IUPAC1-[3-(2-methoxybenzenecarboximidoyl)-4,5-dimethylthiophen-2-yl]-3-(pyridin-3-ylmethyl)thiourea
SMILES[H]/N=C(/c1ccccc1OC)c1c(NC(=S)NCc2cccnc2)sc(C)c1C
InChIInChI=1S/C21H22N4OS2/c1-13-14(2)28-20(25-21(27)24-12-15-7-6-10-23-11-15)18(13)19(22)16-8-4-5-9-17(16)26-3/h4-11,22H,12H2,1-3H3,(H2,24,25,27)/b22-19-
InChIKeyZDXLMTCUBPPDPB-QOCHGBHMSA-N
MW410.57 g/mol
LogP4.67
Rot. Bonds6

About 1-[3-(2-methoxybenzenecarboximidoyl)-4,5-dimethylthiophen-2-yl]-3-(pyridin-3-ylmethyl)thiourea

1-[3-(2-methoxybenzenecarboximidoyl)-4,5-dimethylthiophen-2-yl]-3-(pyridin-3-ylmethyl)thiourea (PubChem CID 146533146) has the molecular formula C21H22N4OS2 and a molecular weight of 410.57 g/mol. Its IUPAC name is 1-[3-(2-methoxybenzenecarboximidoyl)-4,5-dimethylthiophen-2-yl]-3-(pyridin-3-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[3-(2-methoxybenzenecarboximidoyl)-4,5-dimethylthiophen-2-yl]-3-(pyridin-3-ylmethyl)thiourea
PubChem CID146533146
Molecular FormulaC21H22N4OS2
Molecular Weight410.57 g/mol
Exact Mass410.12
IUPAC Name1-[3-(2-methoxybenzenecarboximidoyl)-4,5-dimethylthiophen-2-yl]-3-(pyridin-3-ylmethyl)thiourea
SMILES[H]/N=C(/c1ccccc1OC)c1c(NC(=S)NCc2cccnc2)sc(C)c1C
InChIInChI=1S/C21H22N4OS2/c1-13-14(2)28-20(25-21(27)24-12-15-7-6-10-23-11-15)18(13)19(22)16-8-4-5-9-17(16)26-3/h4-11,22H,12H2,1-3H3,(H2,24,25,27)/b22-19-
InChIKeyZDXLMTCUBPPDPB-QOCHGBHMSA-N
XLogP4.67
TPSA70.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.57
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

methyl N-[4,5-dimethyl-3-(pyridin-3-ylmethylcarbamoyl)thiophen-2-yl]carbamate
CID 1245323
methyl 2-(pyridin-3-ylmethylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4508945
1-(2,4-dimethoxyphenyl)-3-(pyridin-3-ylmethyl)thiourea
CID 763140
ethyl 2-methyl-3-(pyridin-3-ylmethylcarbamothioylamino)benzoate
CID 100595830
1-phenyl-3-(pyridin-3-ylmethyl)thiourea
CID 804302
1-(8-methoxyquinolin-5-yl)-3-(pyridin-3-ylmethyl)thiourea
CID 100596129
N-[4,5-dimethyl-3-(pyridin-3-ylmethylcarbamoyl)thiophen-2-yl]-2-methylpyrazole-3-carboxamide
CID 6468629
methyl (6S)-6-methyl-2-(pyridin-3-ylmethylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 40576498
1-propyl-3-(pyridin-3-ylmethyl)thiourea
CID 19686579
2-(3-methylbutoxy)-N-(pyridin-3-ylmethylcarbamothioyl)benzamide
CID 17199820
2-[[2-(2-methoxyphenoxy)acetyl]amino]-N-(pyridin-3-ylmethyl)benzamide
CID 6459085
1-(2-methoxy-5-methylphenyl)-3-(pyridin-3-ylmethyl)urea
CID 3797502

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-methoxybenzenecarboximidoyl)-4,5-dimethylthiophen-2-yl]-3-(pyridin-3-ylmethyl)thiourea?
The IUPAC name of 1-[3-(2-methoxybenzenecarboximidoyl)-4,5-dimethylthiophen-2-yl]-3-(pyridin-3-ylmethyl)thiourea (CID 146533146) is 1-[3-(2-methoxybenzenecarboximidoyl)-4,5-dimethylthiophen-2-yl]-3-(pyridin-3-ylmethyl)thiourea.
What is the SMILES notation for 1-[3-(2-methoxybenzenecarboximidoyl)-4,5-dimethylthiophen-2-yl]-3-(pyridin-3-ylmethyl)thiourea?
The canonical SMILES for 1-[3-(2-methoxybenzenecarboximidoyl)-4,5-dimethylthiophen-2-yl]-3-(pyridin-3-ylmethyl)thiourea is [H]/N=C(/c1ccccc1OC)c1c(NC(=S)NCc2cccnc2)sc(C)c1C.
What is the InChIKey of 1-[3-(2-methoxybenzenecarboximidoyl)-4,5-dimethylthiophen-2-yl]-3-(pyridin-3-ylmethyl)thiourea?
The InChIKey is ZDXLMTCUBPPDPB-QOCHGBHMSA-N. The full InChI is InChI=1S/C21H22N4OS2/c1-13-14(2)28-20(25-21(27)24-12-15-7-6-10-23-11-15)18(13)19(22)16-8-4-5-9-17(16)26-3/h4-11,22H,12H2,1-3H3,(H2,24,25,27)/b22-19-.
What are the key properties of 1-[3-(2-methoxybenzenecarboximidoyl)-4,5-dimethylthiophen-2-yl]-3-(pyridin-3-ylmethyl)thiourea?
1-[3-(2-methoxybenzenecarboximidoyl)-4,5-dimethylthiophen-2-yl]-3-(pyridin-3-ylmethyl)thiourea has a molecular weight of 410.57 g/mol, XLogP of 4.67, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-methoxybenzenecarboximidoyl)-4,5-dimethylthiophen-2-yl]-3-(pyridin-3-ylmethyl)thiourea is sourced from PubChem (CID 146533146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).