4-[(3-methoxy-4-propan-2-yloxyphenyl)methylcarbamothioylamino]-N,N-dimethylbenzamide

C21H27N3O3S — CID 100668764

IUPAC4-[(3-methoxy-4-propan-2-yloxyphenyl)methylcarbamothioylamino]-N,N-dimethylbenzamide
SMILESCOc1cc(CNC(=S)Nc2ccc(C(=O)N(C)C)cc2)ccc1OC(C)C
InChIInChI=1S/C21H27N3O3S/c1-14(2)27-18-11-6-15(12-19(18)26-5)13-22-21(28)23-17-9-7-16(8-10-17)20(25)24(3)4/h6-12,14H,13H2,1-5H3,(H2,22,23,28)
InChIKeyNLADADONBCYIMI-UHFFFAOYSA-N
MW401.53 g/mol
LogP3.67
Rot. Bonds7

About 4-[(3-methoxy-4-propan-2-yloxyphenyl)methylcarbamothioylamino]-N,N-dimethylbenzamide

4-[(3-methoxy-4-propan-2-yloxyphenyl)methylcarbamothioylamino]-N,N-dimethylbenzamide (PubChem CID 100668764) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is 4-[(3-methoxy-4-propan-2-yloxyphenyl)methylcarbamothioylamino]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[(3-methoxy-4-propan-2-yloxyphenyl)methylcarbamothioylamino]-N,N-dimethylbenzamide
PubChem CID100668764
Molecular FormulaC21H27N3O3S
Molecular Weight401.53 g/mol
Exact Mass401.18
IUPAC Name4-[(3-methoxy-4-propan-2-yloxyphenyl)methylcarbamothioylamino]-N,N-dimethylbenzamide
SMILESCOc1cc(CNC(=S)Nc2ccc(C(=O)N(C)C)cc2)ccc1OC(C)C
InChIInChI=1S/C21H27N3O3S/c1-14(2)27-18-11-6-15(12-19(18)26-5)13-22-21(28)23-17-9-7-16(8-10-17)20(25)24(3)4/h6-12,14H,13H2,1-5H3,(H2,22,23,28)
InChIKeyNLADADONBCYIMI-UHFFFAOYSA-N
XLogP3.67
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-3-(4-methylphenyl)thiourea
CID 100667952
4-[(3-ethoxy-4-methoxyphenyl)methylcarbamothioylamino]-N,N-dimethylbenzamide
CID 100748271
1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-3-pyridin-4-ylthiourea
CID 100668845
1-(4-ethoxyphenyl)-3-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]thiourea
CID 100668153
4-[(4-methoxyphenyl)methylcarbamothioylamino]-N,N-dimethylbenzamide
CID 8684720
1-(3-chloro-4-methylphenyl)-3-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]thiourea
CID 100668268
1-[(3,4-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)thiourea
CID 3659335
4-[(4-chlorophenyl)methylcarbamothioylamino]-N,N-dimethylbenzamide
CID 100589417
4-[(3-fluorophenyl)methylcarbamothioylamino]-N,N-dimethylbenzamide
CID 100763801
4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]-N,N-dimethylbenzamide
CID 17231501
3-(3,4-dimethoxyphenyl)-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]propanamide
CID 46764441
1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-(4-propan-2-ylphenyl)thiourea
CID 100747955

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methoxy-4-propan-2-yloxyphenyl)methylcarbamothioylamino]-N,N-dimethylbenzamide?
The IUPAC name of 4-[(3-methoxy-4-propan-2-yloxyphenyl)methylcarbamothioylamino]-N,N-dimethylbenzamide (CID 100668764) is 4-[(3-methoxy-4-propan-2-yloxyphenyl)methylcarbamothioylamino]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[(3-methoxy-4-propan-2-yloxyphenyl)methylcarbamothioylamino]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[(3-methoxy-4-propan-2-yloxyphenyl)methylcarbamothioylamino]-N,N-dimethylbenzamide is COc1cc(CNC(=S)Nc2ccc(C(=O)N(C)C)cc2)ccc1OC(C)C.
What is the InChIKey of 4-[(3-methoxy-4-propan-2-yloxyphenyl)methylcarbamothioylamino]-N,N-dimethylbenzamide?
The InChIKey is NLADADONBCYIMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3S/c1-14(2)27-18-11-6-15(12-19(18)26-5)13-22-21(28)23-17-9-7-16(8-10-17)20(25)24(3)4/h6-12,14H,13H2,1-5H3,(H2,22,23,28).
What are the key properties of 4-[(3-methoxy-4-propan-2-yloxyphenyl)methylcarbamothioylamino]-N,N-dimethylbenzamide?
4-[(3-methoxy-4-propan-2-yloxyphenyl)methylcarbamothioylamino]-N,N-dimethylbenzamide has a molecular weight of 401.53 g/mol, XLogP of 3.67, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methoxy-4-propan-2-yloxyphenyl)methylcarbamothioylamino]-N,N-dimethylbenzamide is sourced from PubChem (CID 100668764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).