1-phenyl-3-[7-(phenylcarbamothioylamino)heptyl]thiourea

C21H28N4S2 — CID 3094104

IUPAC1-phenyl-3-[7-(phenylcarbamothioylamino)heptyl]thiourea
SMILESS=C(NCCCCCCCNC(=S)Nc1ccccc1)Nc1ccccc1
InChIInChI=1S/C21H28N4S2/c26-20(24-18-12-6-4-7-13-18)22-16-10-2-1-3-11-17-23-21(27)25-19-14-8-5-9-15-19/h4-9,12-15H,1-3,10-11,16-17H2,(H2,22,24,26)(H2,23,25,27)
InChIKeyDUSHHXORBLKKIX-UHFFFAOYSA-N
MW400.62 g/mol
LogP4.91
Rot. Bonds10

About 1-phenyl-3-[7-(phenylcarbamothioylamino)heptyl]thiourea

1-phenyl-3-[7-(phenylcarbamothioylamino)heptyl]thiourea (PubChem CID 3094104) has the molecular formula C21H28N4S2 and a molecular weight of 400.62 g/mol. Its IUPAC name is 1-phenyl-3-[7-(phenylcarbamothioylamino)heptyl]thiourea.

Molecular Properties

Compound Name1-phenyl-3-[7-(phenylcarbamothioylamino)heptyl]thiourea
PubChem CID3094104
Molecular FormulaC21H28N4S2
Molecular Weight400.62 g/mol
Exact Mass400.18
IUPAC Name1-phenyl-3-[7-(phenylcarbamothioylamino)heptyl]thiourea
SMILESS=C(NCCCCCCCNC(=S)Nc1ccccc1)Nc1ccccc1
InChIInChI=1S/C21H28N4S2/c26-20(24-18-12-6-4-7-13-18)22-16-10-2-1-3-11-17-23-21(27)25-19-14-8-5-9-15-19/h4-9,12-15H,1-3,10-11,16-17H2,(H2,22,24,26)(H2,23,25,27)
InChIKeyDUSHHXORBLKKIX-UHFFFAOYSA-N
XLogP4.91
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.62
LogP ≤ 54.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(Z)-octadec-9-enyl]-3-phenylthiourea
CID 155242561
1-(4-fluorophenyl)-3-[12-[(4-fluorophenyl)carbamothioylamino]dodecyl]thiourea
CID 4549456
dimethyl-[2-(phenylcarbamothioylamino)ethyl]azanium
CID 4745810
1-(11-phenoxyundecyl)-3-pyridin-4-ylthiourea
CID 23296337
methyl 6-[(phenylcarbamothioylamino)carbamothioylamino]hexanoate
CID 8618429
1-(2-diphenylphosphanylethyl)-3-phenylthiourea
CID 10855156
1-(2-methylsulfonylethyl)-3-phenylthiourea
CID 48839854
1-dodecyl-3-(4-ethylphenyl)thiourea
CID 19651364
1-(2-ethylsulfonylethyl)-3-phenylthiourea
CID 113230875
2-(phenylcarbamothioylamino)acetic acid
CID 3000722
1-(3-methylphenyl)-3-nonylthiourea
CID 19651083
1-(3-bromophenyl)-3-hexylthiourea
CID 9234398

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-[7-(phenylcarbamothioylamino)heptyl]thiourea?
The IUPAC name of 1-phenyl-3-[7-(phenylcarbamothioylamino)heptyl]thiourea (CID 3094104) is 1-phenyl-3-[7-(phenylcarbamothioylamino)heptyl]thiourea.
What is the SMILES notation for 1-phenyl-3-[7-(phenylcarbamothioylamino)heptyl]thiourea?
The canonical SMILES for 1-phenyl-3-[7-(phenylcarbamothioylamino)heptyl]thiourea is S=C(NCCCCCCCNC(=S)Nc1ccccc1)Nc1ccccc1.
What is the InChIKey of 1-phenyl-3-[7-(phenylcarbamothioylamino)heptyl]thiourea?
The InChIKey is DUSHHXORBLKKIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4S2/c26-20(24-18-12-6-4-7-13-18)22-16-10-2-1-3-11-17-23-21(27)25-19-14-8-5-9-15-19/h4-9,12-15H,1-3,10-11,16-17H2,(H2,22,24,26)(H2,23,25,27).
What are the key properties of 1-phenyl-3-[7-(phenylcarbamothioylamino)heptyl]thiourea?
1-phenyl-3-[7-(phenylcarbamothioylamino)heptyl]thiourea has a molecular weight of 400.62 g/mol, XLogP of 4.91, 10 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-[7-(phenylcarbamothioylamino)heptyl]thiourea is sourced from PubChem (CID 3094104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).