1-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-3-(3-methoxypropyl)-1-methylthiourea

C15H19Cl2N3O2S — CID 9328979

IUPAC1-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-3-(3-methoxypropyl)-1-methylthiourea
SMILESCOCCCNC(=S)N(C)NC(=O)/C=C/c1ccc(Cl)cc1Cl
InChIInChI=1S/C15H19Cl2N3O2S/c1-20(15(23)18-8-3-9-22-2)19-14(21)7-5-11-4-6-12(16)10-13(11)17/h4-7,10H,3,8-9H2,1-2H3,(H,18,23)(H,19,21)/b7-5+
InChIKeyRJVNMDLFEZDQNK-FNORWQNLSA-N
MW376.31 g/mol
LogP2.88
Rot. Bonds6

About 1-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-3-(3-methoxypropyl)-1-methylthiourea

1-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-3-(3-methoxypropyl)-1-methylthiourea (PubChem CID 9328979) has the molecular formula C15H19Cl2N3O2S and a molecular weight of 376.31 g/mol. Its IUPAC name is 1-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-3-(3-methoxypropyl)-1-methylthiourea.

Molecular Properties

Compound Name1-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-3-(3-methoxypropyl)-1-methylthiourea
PubChem CID9328979
Molecular FormulaC15H19Cl2N3O2S
Molecular Weight376.31 g/mol
Exact Mass375.06
IUPAC Name1-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-3-(3-methoxypropyl)-1-methylthiourea
SMILESCOCCCNC(=S)N(C)NC(=O)/C=C/c1ccc(Cl)cc1Cl
InChIInChI=1S/C15H19Cl2N3O2S/c1-20(15(23)18-8-3-9-22-2)19-14(21)7-5-11-4-6-12(16)10-13(11)17/h4-7,10H,3,8-9H2,1-2H3,(H,18,23)(H,19,21)/b7-5+
InChIKeyRJVNMDLFEZDQNK-FNORWQNLSA-N
XLogP2.88
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.31
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-3-(3-methoxypropyl)-1-methylthiourea?
The IUPAC name of 1-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-3-(3-methoxypropyl)-1-methylthiourea (CID 9328979) is 1-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-3-(3-methoxypropyl)-1-methylthiourea.
What is the SMILES notation for 1-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-3-(3-methoxypropyl)-1-methylthiourea?
The canonical SMILES for 1-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-3-(3-methoxypropyl)-1-methylthiourea is COCCCNC(=S)N(C)NC(=O)/C=C/c1ccc(Cl)cc1Cl.
What is the InChIKey of 1-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-3-(3-methoxypropyl)-1-methylthiourea?
The InChIKey is RJVNMDLFEZDQNK-FNORWQNLSA-N. The full InChI is InChI=1S/C15H19Cl2N3O2S/c1-20(15(23)18-8-3-9-22-2)19-14(21)7-5-11-4-6-12(16)10-13(11)17/h4-7,10H,3,8-9H2,1-2H3,(H,18,23)(H,19,21)/b7-5+.
What are the key properties of 1-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-3-(3-methoxypropyl)-1-methylthiourea?
1-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-3-(3-methoxypropyl)-1-methylthiourea has a molecular weight of 376.31 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-3-(3-methoxypropyl)-1-methylthiourea is sourced from PubChem (CID 9328979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).