N-[2,5-diethoxy-4-[(3-methoxyphenyl)carbamothioylamino]phenyl]-2-methylpropanamide

C22H29N3O4S — CID 1172440

IUPACN-[2,5-diethoxy-4-[(3-methoxyphenyl)carbamothioylamino]phenyl]-2-methylpropanamide
SMILESCCOc1cc(NC(=S)Nc2cccc(OC)c2)c(OCC)cc1NC(=O)C(C)C
InChIInChI=1S/C22H29N3O4S/c1-6-28-19-13-18(20(29-7-2)12-17(19)24-21(26)14(3)4)25-22(30)23-15-9-8-10-16(11-15)27-5/h8-14H,6-7H2,1-5H3,(H,24,26)(H2,23,25,30)
InChIKeyRUAXHSUPXFCPIE-UHFFFAOYSA-N
MW431.56 g/mol
LogP4.90
Rot. Bonds9

About N-[2,5-diethoxy-4-[(3-methoxyphenyl)carbamothioylamino]phenyl]-2-methylpropanamide

N-[2,5-diethoxy-4-[(3-methoxyphenyl)carbamothioylamino]phenyl]-2-methylpropanamide (PubChem CID 1172440) has the molecular formula C22H29N3O4S and a molecular weight of 431.56 g/mol. Its IUPAC name is N-[2,5-diethoxy-4-[(3-methoxyphenyl)carbamothioylamino]phenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[2,5-diethoxy-4-[(3-methoxyphenyl)carbamothioylamino]phenyl]-2-methylpropanamide
PubChem CID1172440
Molecular FormulaC22H29N3O4S
Molecular Weight431.56 g/mol
Exact Mass431.19
IUPAC NameN-[2,5-diethoxy-4-[(3-methoxyphenyl)carbamothioylamino]phenyl]-2-methylpropanamide
SMILESCCOc1cc(NC(=S)Nc2cccc(OC)c2)c(OCC)cc1NC(=O)C(C)C
InChIInChI=1S/C22H29N3O4S/c1-6-28-19-13-18(20(29-7-2)12-17(19)24-21(26)14(3)4)25-22(30)23-15-9-8-10-16(11-15)27-5/h8-14H,6-7H2,1-5H3,(H,24,26)(H2,23,25,30)
InChIKeyRUAXHSUPXFCPIE-UHFFFAOYSA-N
XLogP4.90
TPSA80.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2,5-diethoxy-4-(phenylcarbamoylamino)phenyl]-2-methylpropanamide
CID 1428145
3,4,5-triethoxy-N-[(3-methoxyphenyl)carbamothioyl]benzamide
CID 1048188
1-[(2-ethoxyphenyl)methyl]-3-(3-propan-2-yloxyphenyl)thiourea
CID 100634662
N-[(3-butan-2-yloxyphenyl)carbamothioyl]-2-methylpropanamide
CID 17161721
ethyl 3-[(3-methoxyphenyl)carbamothioylamino]benzoate
CID 19687779
N-(2-ethoxyphenyl)-2-[3-[(2-methoxyphenyl)carbamothioylamino]phenyl]sulfanylbutanamide
CID 19317021
2-ethoxy-N-(3-methoxyphenyl)benzamide
CID 760215
2-ethoxy-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide
CID 17154886
ethyl 4-[(3-methoxyphenyl)carbamothioylamino]benzoate
CID 976671
3-chloro-4-ethoxy-N-[[3-(2-methylpropanoylamino)phenyl]carbamothioyl]benzamide
CID 21213503
ethyl N-[(3-methoxyphenyl)carbamothioylamino]carbamate
CID 2823947
1-(3-ethoxyphenyl)-3-phenylthiourea
CID 3249532

Frequently Asked Questions

What is the IUPAC name of N-[2,5-diethoxy-4-[(3-methoxyphenyl)carbamothioylamino]phenyl]-2-methylpropanamide?
The IUPAC name of N-[2,5-diethoxy-4-[(3-methoxyphenyl)carbamothioylamino]phenyl]-2-methylpropanamide (CID 1172440) is N-[2,5-diethoxy-4-[(3-methoxyphenyl)carbamothioylamino]phenyl]-2-methylpropanamide.
What is the SMILES notation for N-[2,5-diethoxy-4-[(3-methoxyphenyl)carbamothioylamino]phenyl]-2-methylpropanamide?
The canonical SMILES for N-[2,5-diethoxy-4-[(3-methoxyphenyl)carbamothioylamino]phenyl]-2-methylpropanamide is CCOc1cc(NC(=S)Nc2cccc(OC)c2)c(OCC)cc1NC(=O)C(C)C.
What is the InChIKey of N-[2,5-diethoxy-4-[(3-methoxyphenyl)carbamothioylamino]phenyl]-2-methylpropanamide?
The InChIKey is RUAXHSUPXFCPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4S/c1-6-28-19-13-18(20(29-7-2)12-17(19)24-21(26)14(3)4)25-22(30)23-15-9-8-10-16(11-15)27-5/h8-14H,6-7H2,1-5H3,(H,24,26)(H2,23,25,30).
What are the key properties of N-[2,5-diethoxy-4-[(3-methoxyphenyl)carbamothioylamino]phenyl]-2-methylpropanamide?
N-[2,5-diethoxy-4-[(3-methoxyphenyl)carbamothioylamino]phenyl]-2-methylpropanamide has a molecular weight of 431.56 g/mol, XLogP of 4.90, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,5-diethoxy-4-[(3-methoxyphenyl)carbamothioylamino]phenyl]-2-methylpropanamide is sourced from PubChem (CID 1172440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).