1-(3-chlorophenyl)-3-[(3-ethoxy-4-propoxybenzoyl)amino]thiourea

C19H22ClN3O3S — CID 9480076

IUPAC1-(3-chlorophenyl)-3-[(3-ethoxy-4-propoxybenzoyl)amino]thiourea
SMILESCCCOc1ccc(C(=O)NNC(=S)Nc2cccc(Cl)c2)cc1OCC
InChIInChI=1S/C19H22ClN3O3S/c1-3-10-26-16-9-8-13(11-17(16)25-4-2)18(24)22-23-19(27)21-15-7-5-6-14(20)12-15/h5-9,11-12H,3-4,10H2,1-2H3,(H,22,24)(H2,21,23,27)
InChIKeyORKRFQCARKSVCI-UHFFFAOYSA-N
MW407.92 g/mol
LogP4.16
Rot. Bonds7

About 1-(3-chlorophenyl)-3-[(3-ethoxy-4-propoxybenzoyl)amino]thiourea

1-(3-chlorophenyl)-3-[(3-ethoxy-4-propoxybenzoyl)amino]thiourea (PubChem CID 9480076) has the molecular formula C19H22ClN3O3S and a molecular weight of 407.92 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[(3-ethoxy-4-propoxybenzoyl)amino]thiourea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[(3-ethoxy-4-propoxybenzoyl)amino]thiourea
PubChem CID9480076
Molecular FormulaC19H22ClN3O3S
Molecular Weight407.92 g/mol
Exact Mass407.11
IUPAC Name1-(3-chlorophenyl)-3-[(3-ethoxy-4-propoxybenzoyl)amino]thiourea
SMILESCCCOc1ccc(C(=O)NNC(=S)Nc2cccc(Cl)c2)cc1OCC
InChIInChI=1S/C19H22ClN3O3S/c1-3-10-26-16-9-8-13(11-17(16)25-4-2)18(24)22-23-19(27)21-15-7-5-6-14(20)12-15/h5-9,11-12H,3-4,10H2,1-2H3,(H,22,24)(H2,21,23,27)
InChIKeyORKRFQCARKSVCI-UHFFFAOYSA-N
XLogP4.16
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.92
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

N'-(3-chlorobenzoyl)-3-methoxy-4-propoxybenzohydrazide
CID 26621830
N-(3-acetamidophenyl)-3-ethoxy-4-propoxybenzamide
CID 26103323
N-(3-chlorophenyl)-3-ethoxy-4-phenylmethoxybenzamide
CID 2192184
1-[(4-butylbenzoyl)amino]-3-(3-chlorophenyl)thiourea
CID 9088059
1-(3-chlorophenyl)-3-[[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]thiourea
CID 9480112
N'-[2-(2-ethoxyphenoxy)acetyl]-3,4-dipropoxybenzohydrazide
CID 55358632
1-(3-chlorophenyl)-3-[(4-methylsulfanylbenzoyl)amino]thiourea
CID 8638013
N'-benzoyl-3,4-dipropoxybenzohydrazide
CID 8574890
1-[(4-butoxy-3-ethoxybenzoyl)amino]-3-tert-butylthiourea
CID 9425703
N-(3-chlorophenyl)-4-propoxybenzamide
CID 4938336
1-(3-chlorophenyl)-3-[4-(4-ethoxyphenoxy)butanoylamino]thiourea
CID 9480177
N-(3-chlorophenyl)-N'-[(3-ethoxy-4-propoxyphenyl)methylideneamino]oxamide
CID 4135098

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[(3-ethoxy-4-propoxybenzoyl)amino]thiourea?
The IUPAC name of 1-(3-chlorophenyl)-3-[(3-ethoxy-4-propoxybenzoyl)amino]thiourea (CID 9480076) is 1-(3-chlorophenyl)-3-[(3-ethoxy-4-propoxybenzoyl)amino]thiourea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[(3-ethoxy-4-propoxybenzoyl)amino]thiourea?
The canonical SMILES for 1-(3-chlorophenyl)-3-[(3-ethoxy-4-propoxybenzoyl)amino]thiourea is CCCOc1ccc(C(=O)NNC(=S)Nc2cccc(Cl)c2)cc1OCC.
What is the InChIKey of 1-(3-chlorophenyl)-3-[(3-ethoxy-4-propoxybenzoyl)amino]thiourea?
The InChIKey is ORKRFQCARKSVCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O3S/c1-3-10-26-16-9-8-13(11-17(16)25-4-2)18(24)22-23-19(27)21-15-7-5-6-14(20)12-15/h5-9,11-12H,3-4,10H2,1-2H3,(H,22,24)(H2,21,23,27).
What are the key properties of 1-(3-chlorophenyl)-3-[(3-ethoxy-4-propoxybenzoyl)amino]thiourea?
1-(3-chlorophenyl)-3-[(3-ethoxy-4-propoxybenzoyl)amino]thiourea has a molecular weight of 407.92 g/mol, XLogP of 4.16, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[(3-ethoxy-4-propoxybenzoyl)amino]thiourea is sourced from PubChem (CID 9480076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).