1-propan-2-yl-3-[1-(3,4,5-trimethoxyphenyl)ethenylamino]thiourea

C15H23N3O3S — CID 2470145

IUPAC1-propan-2-yl-3-[1-(3,4,5-trimethoxyphenyl)ethenylamino]thiourea
SMILESC=C(NNC(=S)NC(C)C)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C15H23N3O3S/c1-9(2)16-15(22)18-17-10(3)11-7-12(19-4)14(21-6)13(8-11)20-5/h7-9,17H,3H2,1-2,4-6H3,(H2,16,18,22)
InChIKeyINQVJMIEYNIEBN-UHFFFAOYSA-N
MW325.43 g/mol
LogP2.06
Rot. Bonds7

About 1-propan-2-yl-3-[1-(3,4,5-trimethoxyphenyl)ethenylamino]thiourea

1-propan-2-yl-3-[1-(3,4,5-trimethoxyphenyl)ethenylamino]thiourea (PubChem CID 2470145) has the molecular formula C15H23N3O3S and a molecular weight of 325.43 g/mol. Its IUPAC name is 1-propan-2-yl-3-[1-(3,4,5-trimethoxyphenyl)ethenylamino]thiourea.

Molecular Properties

Compound Name1-propan-2-yl-3-[1-(3,4,5-trimethoxyphenyl)ethenylamino]thiourea
PubChem CID2470145
Molecular FormulaC15H23N3O3S
Molecular Weight325.43 g/mol
Exact Mass325.15
IUPAC Name1-propan-2-yl-3-[1-(3,4,5-trimethoxyphenyl)ethenylamino]thiourea
SMILESC=C(NNC(=S)NC(C)C)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C15H23N3O3S/c1-9(2)16-15(22)18-17-10(3)11-7-12(19-4)14(21-6)13(8-11)20-5/h7-9,17H,3H2,1-2,4-6H3,(H2,16,18,22)
InChIKeyINQVJMIEYNIEBN-UHFFFAOYSA-N
XLogP2.06
TPSA63.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-prop-2-enyl-3-[1-(3,4,5-trimethoxyphenyl)ethenylamino]thiourea
CID 2387774
1-[(4-butoxy-3-chloro-5-methoxybenzoyl)amino]-3-propan-2-ylthiourea
CID 7977955
3-hydroxy-N'-[1-(3,4,5-trimethoxyphenyl)ethenyl]naphthalene-2-carbohydrazide
CID 5174774
3,4,5-trimethoxy-N'-[1-(4-methylphenyl)ethenyl]benzohydrazide
CID 2352026
N'-[1-(3,4,5-trimethoxyphenyl)ethenyl]benzenesulfonohydrazide
CID 2643082
2-(3,4,5-trimethoxyphenyl)prop-2-enoyl chloride
CID 175261663
3,4,5-trimethoxy-N'-[1-(3-methoxyphenyl)ethenyl]benzohydrazide
CID 2401018
pyrrolidin-1-yl-(3,4,5-trimethoxyphenyl)methanethione
CID 969955
3,4,5-trimethoxy-N-[(2S)-3-methylbutan-2-yl]benzamide
CID 92527695
N'-acetyl-3,4,5-trimethoxybenzohydrazide
CID 913637
N-[[(3,4-dimethoxybenzoyl)amino]carbamothioyl]-3,4,5-trimethoxybenzamide
CID 3523041
3,4,5-trimethoxy-N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]benzamide
CID 4930269

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-3-[1-(3,4,5-trimethoxyphenyl)ethenylamino]thiourea?
The IUPAC name of 1-propan-2-yl-3-[1-(3,4,5-trimethoxyphenyl)ethenylamino]thiourea (CID 2470145) is 1-propan-2-yl-3-[1-(3,4,5-trimethoxyphenyl)ethenylamino]thiourea.
What is the SMILES notation for 1-propan-2-yl-3-[1-(3,4,5-trimethoxyphenyl)ethenylamino]thiourea?
The canonical SMILES for 1-propan-2-yl-3-[1-(3,4,5-trimethoxyphenyl)ethenylamino]thiourea is C=C(NNC(=S)NC(C)C)c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of 1-propan-2-yl-3-[1-(3,4,5-trimethoxyphenyl)ethenylamino]thiourea?
The InChIKey is INQVJMIEYNIEBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3S/c1-9(2)16-15(22)18-17-10(3)11-7-12(19-4)14(21-6)13(8-11)20-5/h7-9,17H,3H2,1-2,4-6H3,(H2,16,18,22).
What are the key properties of 1-propan-2-yl-3-[1-(3,4,5-trimethoxyphenyl)ethenylamino]thiourea?
1-propan-2-yl-3-[1-(3,4,5-trimethoxyphenyl)ethenylamino]thiourea has a molecular weight of 325.43 g/mol, XLogP of 2.06, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-3-[1-(3,4,5-trimethoxyphenyl)ethenylamino]thiourea is sourced from PubChem (CID 2470145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).