1-ethyl-3-[[3-[(ethylcarbamothioylamino)methyl]-5-methylphenyl]methyl]thiourea

C15H24N4S2 — CID 86082414

IUPAC1-ethyl-3-[[3-[(ethylcarbamothioylamino)methyl]-5-methylphenyl]methyl]thiourea
SMILESCCNC(=S)NCc1cc(C)cc(CNC(=S)NCC)c1
InChIInChI=1S/C15H24N4S2/c1-4-16-14(20)18-9-12-6-11(3)7-13(8-12)10-19-15(21)17-5-2/h6-8H,4-5,9-10H2,1-3H3,(H2,16,18,20)(H2,17,19,21)
InChIKeyACXFIUKGEGCAIO-UHFFFAOYSA-N
MW324.52 g/mol
LogP1.96
Rot. Bonds6

About 1-ethyl-3-[[3-[(ethylcarbamothioylamino)methyl]-5-methylphenyl]methyl]thiourea

1-ethyl-3-[[3-[(ethylcarbamothioylamino)methyl]-5-methylphenyl]methyl]thiourea (PubChem CID 86082414) has the molecular formula C15H24N4S2 and a molecular weight of 324.52 g/mol. Its IUPAC name is 1-ethyl-3-[[3-[(ethylcarbamothioylamino)methyl]-5-methylphenyl]methyl]thiourea.

Molecular Properties

Compound Name1-ethyl-3-[[3-[(ethylcarbamothioylamino)methyl]-5-methylphenyl]methyl]thiourea
PubChem CID86082414
Molecular FormulaC15H24N4S2
Molecular Weight324.52 g/mol
Exact Mass324.14
IUPAC Name1-ethyl-3-[[3-[(ethylcarbamothioylamino)methyl]-5-methylphenyl]methyl]thiourea
SMILESCCNC(=S)NCc1cc(C)cc(CNC(=S)NCC)c1
InChIInChI=1S/C15H24N4S2/c1-4-16-14(20)18-9-12-6-11(3)7-13(8-12)10-19-15(21)17-5-2/h6-8H,4-5,9-10H2,1-3H3,(H2,16,18,20)(H2,17,19,21)
InChIKeyACXFIUKGEGCAIO-UHFFFAOYSA-N
XLogP1.96
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.52
LogP ≤ 51.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-bromophenyl)methyl]-3-ethylthiourea
CID 115617009
1-ethyl-3-[(4-methylsulfanylphenyl)methyl]thiourea
CID 47512467
1-[(3,5-dimethylphenyl)methyl]-3-(2-ethoxyphenyl)thiourea
CID 3837590
1-ethyl-3-[[3-(trifluoromethyl)phenyl]methyl]thiourea
CID 35766929
1-[[3-bromo-5-[(butylcarbamothioylamino)methyl]phenyl]methyl]-3-butylthiourea
CID 10527312
1-ethyl-3-[(4-methylthiophen-3-yl)methyl]thiourea
CID 116509465
1-ethyl-3-[(4-propan-2-yloxyphenyl)methyl]thiourea
CID 43911227
2-(ethylcarbamothioylamino)-N-(2,4,6-trimethylphenyl)acetamide
CID 8676937
1-benzyl-3-[(4-methylphenyl)methyl]thiourea
CID 2441501
ethane;1-(2-hydroxyethyl)-3-[(3-methylphenyl)methyl]thiourea
CID 143711029
1-(4-bromo-2-methylphenyl)-3-ethylthiourea
CID 8682351
1-[(3,4-dichlorophenyl)methyl]-3-[(4-methylphenyl)methyl]thiourea
CID 19649413

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[[3-[(ethylcarbamothioylamino)methyl]-5-methylphenyl]methyl]thiourea?
The IUPAC name of 1-ethyl-3-[[3-[(ethylcarbamothioylamino)methyl]-5-methylphenyl]methyl]thiourea (CID 86082414) is 1-ethyl-3-[[3-[(ethylcarbamothioylamino)methyl]-5-methylphenyl]methyl]thiourea.
What is the SMILES notation for 1-ethyl-3-[[3-[(ethylcarbamothioylamino)methyl]-5-methylphenyl]methyl]thiourea?
The canonical SMILES for 1-ethyl-3-[[3-[(ethylcarbamothioylamino)methyl]-5-methylphenyl]methyl]thiourea is CCNC(=S)NCc1cc(C)cc(CNC(=S)NCC)c1.
What is the InChIKey of 1-ethyl-3-[[3-[(ethylcarbamothioylamino)methyl]-5-methylphenyl]methyl]thiourea?
The InChIKey is ACXFIUKGEGCAIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4S2/c1-4-16-14(20)18-9-12-6-11(3)7-13(8-12)10-19-15(21)17-5-2/h6-8H,4-5,9-10H2,1-3H3,(H2,16,18,20)(H2,17,19,21).
What are the key properties of 1-ethyl-3-[[3-[(ethylcarbamothioylamino)methyl]-5-methylphenyl]methyl]thiourea?
1-ethyl-3-[[3-[(ethylcarbamothioylamino)methyl]-5-methylphenyl]methyl]thiourea has a molecular weight of 324.52 g/mol, XLogP of 1.96, 6 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[[3-[(ethylcarbamothioylamino)methyl]-5-methylphenyl]methyl]thiourea is sourced from PubChem (CID 86082414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).