1-(4-phenoxyphenyl)-3-(prop-2-enylcarbamothioylamino)thiourea

C17H18N4OS2 — CID 35262665

IUPAC1-(4-phenoxyphenyl)-3-(prop-2-enylcarbamothioylamino)thiourea
SMILESC=CCNC(=S)NNC(=S)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C17H18N4OS2/c1-2-12-18-16(23)20-21-17(24)19-13-8-10-15(11-9-13)22-14-6-4-3-5-7-14/h2-11H,1,12H2,(H2,18,20,23)(H2,19,21,24)
InChIKeyKLYXGPGODTUXIN-UHFFFAOYSA-N
MW358.49 g/mol
LogP3.33
Rot. Bonds5

About 1-(4-phenoxyphenyl)-3-(prop-2-enylcarbamothioylamino)thiourea

1-(4-phenoxyphenyl)-3-(prop-2-enylcarbamothioylamino)thiourea (PubChem CID 35262665) has the molecular formula C17H18N4OS2 and a molecular weight of 358.49 g/mol. Its IUPAC name is 1-(4-phenoxyphenyl)-3-(prop-2-enylcarbamothioylamino)thiourea.

Molecular Properties

Compound Name1-(4-phenoxyphenyl)-3-(prop-2-enylcarbamothioylamino)thiourea
PubChem CID35262665
Molecular FormulaC17H18N4OS2
Molecular Weight358.49 g/mol
Exact Mass358.09
IUPAC Name1-(4-phenoxyphenyl)-3-(prop-2-enylcarbamothioylamino)thiourea
SMILESC=CCNC(=S)NNC(=S)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C17H18N4OS2/c1-2-12-18-16(23)20-21-17(24)19-13-8-10-15(11-9-13)22-14-6-4-3-5-7-14/h2-11H,1,12H2,(H2,18,20,23)(H2,19,21,24)
InChIKeyKLYXGPGODTUXIN-UHFFFAOYSA-N
XLogP3.33
TPSA57.35 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 53.33
H-Bond Donors ≤ 54
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

1-prop-2-enyl-3-[4-[4-(prop-2-enylcarbamothioylamino)phenoxy]phenyl]thiourea
CID 8620453
1-[4-(4-bromophenoxy)phenyl]-3-prop-2-enylthiourea
CID 8679715
1-(4-benzylphenyl)-3-prop-2-enylthiourea
CID 78357849
1-(2-methylprop-2-enyl)-3-(4-phenoxyphenyl)thiourea
CID 3625084
1-amino-3-(4-phenoxyphenyl)thiourea
CID 2760348
1-(2-fluorophenyl)-3-(prop-2-enylcarbamothioylamino)thiourea
CID 8627871
1-[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]-3-prop-2-enylthiourea
CID 5196237
3-N-(4-phenoxyphenyl)-1-N-prop-2-enylbenzene-1,3-dicarboxamide
CID 109051017
1-[4-(2-methoxyethoxy)phenyl]-3-prop-2-enylthiourea
CID 26169463
1-(benzenesulfonamido)-3-(4-phenoxyphenyl)thiourea
CID 134097455
1-(4-chlorophenyl)-3-[(4-phenoxybenzoyl)amino]thiourea
CID 9469078
N-(4-phenoxyphenyl)ethanethioamide
CID 59402779

Frequently Asked Questions

What is the IUPAC name of 1-(4-phenoxyphenyl)-3-(prop-2-enylcarbamothioylamino)thiourea?
The IUPAC name of 1-(4-phenoxyphenyl)-3-(prop-2-enylcarbamothioylamino)thiourea (CID 35262665) is 1-(4-phenoxyphenyl)-3-(prop-2-enylcarbamothioylamino)thiourea.
What is the SMILES notation for 1-(4-phenoxyphenyl)-3-(prop-2-enylcarbamothioylamino)thiourea?
The canonical SMILES for 1-(4-phenoxyphenyl)-3-(prop-2-enylcarbamothioylamino)thiourea is C=CCNC(=S)NNC(=S)Nc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 1-(4-phenoxyphenyl)-3-(prop-2-enylcarbamothioylamino)thiourea?
The InChIKey is KLYXGPGODTUXIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4OS2/c1-2-12-18-16(23)20-21-17(24)19-13-8-10-15(11-9-13)22-14-6-4-3-5-7-14/h2-11H,1,12H2,(H2,18,20,23)(H2,19,21,24).
What are the key properties of 1-(4-phenoxyphenyl)-3-(prop-2-enylcarbamothioylamino)thiourea?
1-(4-phenoxyphenyl)-3-(prop-2-enylcarbamothioylamino)thiourea has a molecular weight of 358.49 g/mol, XLogP of 3.33, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-phenoxyphenyl)-3-(prop-2-enylcarbamothioylamino)thiourea is sourced from PubChem (CID 35262665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).