1-prop-2-enyl-3-[4-[4-(prop-2-enylcarbamothioylamino)phenoxy]phenyl]thiourea

C20H22N4OS2 — CID 8620453

IUPAC1-prop-2-enyl-3-[4-[4-(prop-2-enylcarbamothioylamino)phenoxy]phenyl]thiourea
SMILESC=CCNC(=S)Nc1ccc(Oc2ccc(NC(=S)NCC=C)cc2)cc1
InChIInChI=1S/C20H22N4OS2/c1-3-13-21-19(26)23-15-5-9-17(10-6-15)25-18-11-7-16(8-12-18)24-20(27)22-14-4-2/h3-12H,1-2,13-14H2,(H2,21,23,26)(H2,22,24,27)
InChIKeyNAPDHWOBEGXIBU-UHFFFAOYSA-N
MW398.56 g/mol
LogP4.42
Rot. Bonds8

About 1-prop-2-enyl-3-[4-[4-(prop-2-enylcarbamothioylamino)phenoxy]phenyl]thiourea

1-prop-2-enyl-3-[4-[4-(prop-2-enylcarbamothioylamino)phenoxy]phenyl]thiourea (PubChem CID 8620453) has the molecular formula C20H22N4OS2 and a molecular weight of 398.56 g/mol. Its IUPAC name is 1-prop-2-enyl-3-[4-[4-(prop-2-enylcarbamothioylamino)phenoxy]phenyl]thiourea.

Molecular Properties

Compound Name1-prop-2-enyl-3-[4-[4-(prop-2-enylcarbamothioylamino)phenoxy]phenyl]thiourea
PubChem CID8620453
Molecular FormulaC20H22N4OS2
Molecular Weight398.56 g/mol
Exact Mass398.12
IUPAC Name1-prop-2-enyl-3-[4-[4-(prop-2-enylcarbamothioylamino)phenoxy]phenyl]thiourea
SMILESC=CCNC(=S)Nc1ccc(Oc2ccc(NC(=S)NCC=C)cc2)cc1
InChIInChI=1S/C20H22N4OS2/c1-3-13-21-19(26)23-15-5-9-17(10-6-15)25-18-11-7-16(8-12-18)24-20(27)22-14-4-2/h3-12H,1-2,13-14H2,(H2,21,23,26)(H2,22,24,27)
InChIKeyNAPDHWOBEGXIBU-UHFFFAOYSA-N
XLogP4.42
TPSA57.35 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.56
LogP ≤ 54.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(4-bromophenoxy)phenyl]-3-prop-2-enylthiourea
CID 8679715
1-(4-phenoxyphenyl)-3-(prop-2-enylcarbamothioylamino)thiourea
CID 35262665
1-[4-(2-methoxyethoxy)phenyl]-3-prop-2-enylthiourea
CID 26169463
1-[4-(3-methylbutoxy)phenyl]-3-prop-2-enylthiourea
CID 26169447
1-(4-benzylphenyl)-3-prop-2-enylthiourea
CID 78357849
N,N-dimethyl-4-(prop-2-enylcarbamothioylamino)benzamide
CID 26169580
4-oxo-4-[4-(prop-2-enylcarbamothioylamino)anilino]butanoate
CID 2143475
1-(4-bromo-3-chlorophenyl)-3-prop-2-enylthiourea
CID 19687650
1-(2-methylprop-2-enyl)-3-(4-phenoxyphenyl)thiourea
CID 3625084
N-ethyl-4-(prop-2-enylcarbamothioylamino)benzamide
CID 26169590
1-[2-(4-ethoxyphenoxy)phenyl]-3-prop-2-enylthiourea
CID 8660601
1-[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]-3-prop-2-enylthiourea
CID 5196237

Frequently Asked Questions

What is the IUPAC name of 1-prop-2-enyl-3-[4-[4-(prop-2-enylcarbamothioylamino)phenoxy]phenyl]thiourea?
The IUPAC name of 1-prop-2-enyl-3-[4-[4-(prop-2-enylcarbamothioylamino)phenoxy]phenyl]thiourea (CID 8620453) is 1-prop-2-enyl-3-[4-[4-(prop-2-enylcarbamothioylamino)phenoxy]phenyl]thiourea.
What is the SMILES notation for 1-prop-2-enyl-3-[4-[4-(prop-2-enylcarbamothioylamino)phenoxy]phenyl]thiourea?
The canonical SMILES for 1-prop-2-enyl-3-[4-[4-(prop-2-enylcarbamothioylamino)phenoxy]phenyl]thiourea is C=CCNC(=S)Nc1ccc(Oc2ccc(NC(=S)NCC=C)cc2)cc1.
What is the InChIKey of 1-prop-2-enyl-3-[4-[4-(prop-2-enylcarbamothioylamino)phenoxy]phenyl]thiourea?
The InChIKey is NAPDHWOBEGXIBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4OS2/c1-3-13-21-19(26)23-15-5-9-17(10-6-15)25-18-11-7-16(8-12-18)24-20(27)22-14-4-2/h3-12H,1-2,13-14H2,(H2,21,23,26)(H2,22,24,27).
What are the key properties of 1-prop-2-enyl-3-[4-[4-(prop-2-enylcarbamothioylamino)phenoxy]phenyl]thiourea?
1-prop-2-enyl-3-[4-[4-(prop-2-enylcarbamothioylamino)phenoxy]phenyl]thiourea has a molecular weight of 398.56 g/mol, XLogP of 4.42, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-enyl-3-[4-[4-(prop-2-enylcarbamothioylamino)phenoxy]phenyl]thiourea is sourced from PubChem (CID 8620453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).