3,4,5-trimethoxy-N-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]carbamothioyl]benzamide

C21H23N3O5S — CID 6578542

IUPAC3,4,5-trimethoxy-N-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]carbamothioyl]benzamide
SMILESCOc1cc(C(=O)NC(=S)NNC(=O)[C@H]2C[C@@H]2c2ccccc2)cc(OC)c1OC
InChIInChI=1S/C21H23N3O5S/c1-27-16-9-13(10-17(28-2)18(16)29-3)19(25)22-21(30)24-23-20(26)15-11-14(15)12-7-5-4-6-8-12/h4-10,14-15H,11H2,1-3H3,(H,23,26)(H2,22,24,25,30)/t14-,15+/m1/s1
InChIKeyQHSOQFZJNNJVSY-CABCVRRESA-N
MW429.50 g/mol
LogP2.15
Rot. Bonds6

About 3,4,5-trimethoxy-N-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]carbamothioyl]benzamide

3,4,5-trimethoxy-N-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]carbamothioyl]benzamide (PubChem CID 6578542) has the molecular formula C21H23N3O5S and a molecular weight of 429.50 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]carbamothioyl]benzamide.

Molecular Properties

Compound Name3,4,5-trimethoxy-N-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]carbamothioyl]benzamide
PubChem CID6578542
Molecular FormulaC21H23N3O5S
Molecular Weight429.50 g/mol
Exact Mass429.14
IUPAC Name3,4,5-trimethoxy-N-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]carbamothioyl]benzamide
SMILESCOc1cc(C(=O)NC(=S)NNC(=O)[C@H]2C[C@@H]2c2ccccc2)cc(OC)c1OC
InChIInChI=1S/C21H23N3O5S/c1-27-16-9-13(10-17(28-2)18(16)29-3)19(25)22-21(30)24-23-20(26)15-11-14(15)12-7-5-4-6-8-12/h4-10,14-15H,11H2,1-3H3,(H,23,26)(H2,22,24,25,30)/t14-,15+/m1/s1
InChIKeyQHSOQFZJNNJVSY-CABCVRRESA-N
XLogP2.15
TPSA97.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3,4,5-trimethoxy-N-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]carbamothioyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-3,4,5-trimethoxybenzamide
CID 3934727
N-[[(2-bromobenzoyl)amino]carbamothioyl]-3,4,5-trimethoxybenzamide
CID 4925074
N-[[(3,4-dimethoxybenzoyl)amino]carbamothioyl]-3,4,5-trimethoxybenzamide
CID 3523041
5-methyl-3-phenyl-N-[[(2-phenylcyclopropanecarbonyl)amino]carbamothioyl]-1,2-oxazole-4-carboxamide
CID 3774378
2-bromo-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]benzamide
CID 5087841
(1S,6S)-6-[[(3,4,5-trimethoxybenzoyl)amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1227845
N-(carbamoylcarbamothioyl)-3,4,5-trimethoxybenzamide
CID 2796467
N-(furan-2-ylmethylcarbamothioyl)-3,4,5-trimethoxybenzamide
CID 1248224
2-propoxy-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]benzamide
CID 4949353
N-[[3-(cyclopropanecarbonylamino)-2-methylphenyl]carbamothioyl]-3,4,5-trimethoxybenzamide
CID 46761554
3-methyl-N'-[(1S,2S)-2-phenylcyclopropanecarbonyl]benzohydrazide
CID 8022943
N-[2-methoxy-4-[3-methoxy-4-[(2-phenylcyclopropanecarbonyl)amino]phenyl]phenyl]-2-phenylcyclopropane-1-carboxamide
CID 3698096

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-N-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]carbamothioyl]benzamide?
The IUPAC name of 3,4,5-trimethoxy-N-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]carbamothioyl]benzamide (CID 6578542) is 3,4,5-trimethoxy-N-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]carbamothioyl]benzamide.
What is the SMILES notation for 3,4,5-trimethoxy-N-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]carbamothioyl]benzamide?
The canonical SMILES for 3,4,5-trimethoxy-N-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]carbamothioyl]benzamide is COc1cc(C(=O)NC(=S)NNC(=O)[C@H]2C[C@@H]2c2ccccc2)cc(OC)c1OC.
What is the InChIKey of 3,4,5-trimethoxy-N-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]carbamothioyl]benzamide?
The InChIKey is QHSOQFZJNNJVSY-CABCVRRESA-N. The full InChI is InChI=1S/C21H23N3O5S/c1-27-16-9-13(10-17(28-2)18(16)29-3)19(25)22-21(30)24-23-20(26)15-11-14(15)12-7-5-4-6-8-12/h4-10,14-15H,11H2,1-3H3,(H,23,26)(H2,22,24,25,30)/t14-,15+/m1/s1.
What are the key properties of 3,4,5-trimethoxy-N-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]carbamothioyl]benzamide?
3,4,5-trimethoxy-N-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]carbamothioyl]benzamide has a molecular weight of 429.50 g/mol, XLogP of 2.15, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethoxy-N-[[[(1S,2S)-2-phenylcyclopropanecarbonyl]amino]carbamothioyl]benzamide is sourced from PubChem (CID 6578542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).