1-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-3-prop-2-enylthiourea

C13H16ClN3O2S — CID 17371289

IUPAC1-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NNC(=O)COc1ccc(Cl)c(C)c1
InChIInChI=1S/C13H16ClN3O2S/c1-3-6-15-13(20)17-16-12(18)8-19-10-4-5-11(14)9(2)7-10/h3-5,7H,1,6,8H2,2H3,(H,16,18)(H2,15,17,20)
InChIKeyURDPFFMASFDEDI-UHFFFAOYSA-N
MW313.81 g/mol
LogP1.71
Rot. Bonds5

About 1-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-3-prop-2-enylthiourea

1-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-3-prop-2-enylthiourea (PubChem CID 17371289) has the molecular formula C13H16ClN3O2S and a molecular weight of 313.81 g/mol. Its IUPAC name is 1-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-3-prop-2-enylthiourea
PubChem CID17371289
Molecular FormulaC13H16ClN3O2S
Molecular Weight313.81 g/mol
Exact Mass313.07
IUPAC Name1-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NNC(=O)COc1ccc(Cl)c(C)c1
InChIInChI=1S/C13H16ClN3O2S/c1-3-6-15-13(20)17-16-12(18)8-19-10-4-5-11(14)9(2)7-10/h3-5,7H,1,6,8H2,2H3,(H,16,18)(H2,15,17,20)
InChIKeyURDPFFMASFDEDI-UHFFFAOYSA-N
XLogP1.71
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.81
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chloro-3-methylphenoxy)-N'-[2-(4-chloro-3-methylphenoxy)acetyl]acetohydrazide
CID 3554706
(E)-N-[[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide
CID 6134648
2-(4-chloro-3-methylphenoxy)-N-[4-(prop-2-enylsulfamoyl)phenyl]acetamide
CID 2987150
N-[[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamothioyl]-3-(2-chlorophenyl)propanamide
CID 17179467
N'-[2-(4-chloro-3-methylphenoxy)acetyl]-4-(4-methylphenoxy)butanehydrazide
CID 18268166
2-(4-chloro-3-methylphenoxy)-N-[8-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]octyl]acetamide
CID 17233325
N-[[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 3546274
N-[2-(4-chloro-3-methylphenoxy)ethyl]-2-(4-chlorophenoxy)acetamide
CID 113102711
1-(3-chloro-4-methylphenyl)-3-[[2-(3,4-dimethylphenoxy)acetyl]amino]thiourea
CID 8655021
N-[[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17356149
2-[(4-chloro-3-methylphenoxy)methyl]-4-methyl-N-prop-2-enyl-1,3-thiazole-5-carboxamide
CID 46741139
1-chloro-2-methyl-4-(2-methylidenepent-4-enoxy)benzene
CID 11673009

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-3-prop-2-enylthiourea?
The IUPAC name of 1-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-3-prop-2-enylthiourea (CID 17371289) is 1-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-3-prop-2-enylthiourea is C=CCNC(=S)NNC(=O)COc1ccc(Cl)c(C)c1.
What is the InChIKey of 1-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-3-prop-2-enylthiourea?
The InChIKey is URDPFFMASFDEDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O2S/c1-3-6-15-13(20)17-16-12(18)8-19-10-4-5-11(14)9(2)7-10/h3-5,7H,1,6,8H2,2H3,(H,16,18)(H2,15,17,20).
What are the key properties of 1-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-3-prop-2-enylthiourea?
1-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-3-prop-2-enylthiourea has a molecular weight of 313.81 g/mol, XLogP of 1.71, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-3-prop-2-enylthiourea is sourced from PubChem (CID 17371289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).