1-(3-methylsulfanylpropyl)-3-[[3-[(3-methylsulfanylpropylcarbamothioylamino)methyl]phenyl]methyl]thiourea

C18H30N4S4 — CID 18208247

IUPAC1-(3-methylsulfanylpropyl)-3-[[3-[(3-methylsulfanylpropylcarbamothioylamino)methyl]phenyl]methyl]thiourea
SMILESCSCCCNC(=S)NCc1cccc(CNC(=S)NCCCSC)c1
InChIInChI=1S/C18H30N4S4/c1-25-10-4-8-19-17(23)21-13-15-6-3-7-16(12-15)14-22-18(24)20-9-5-11-26-2/h3,6-7,12H,4-5,8-11,13-14H2,1-2H3,(H2,19,21,23)(H2,20,22,24)
InChIKeyKPMYIQHCLVWGFT-UHFFFAOYSA-N
MW430.73 g/mol
LogP3.12
Rot. Bonds12

About 1-(3-methylsulfanylpropyl)-3-[[3-[(3-methylsulfanylpropylcarbamothioylamino)methyl]phenyl]methyl]thiourea

1-(3-methylsulfanylpropyl)-3-[[3-[(3-methylsulfanylpropylcarbamothioylamino)methyl]phenyl]methyl]thiourea (PubChem CID 18208247) has the molecular formula C18H30N4S4 and a molecular weight of 430.73 g/mol. Its IUPAC name is 1-(3-methylsulfanylpropyl)-3-[[3-[(3-methylsulfanylpropylcarbamothioylamino)methyl]phenyl]methyl]thiourea.

Molecular Properties

Compound Name1-(3-methylsulfanylpropyl)-3-[[3-[(3-methylsulfanylpropylcarbamothioylamino)methyl]phenyl]methyl]thiourea
PubChem CID18208247
Molecular FormulaC18H30N4S4
Molecular Weight430.73 g/mol
Exact Mass430.14
IUPAC Name1-(3-methylsulfanylpropyl)-3-[[3-[(3-methylsulfanylpropylcarbamothioylamino)methyl]phenyl]methyl]thiourea
SMILESCSCCCNC(=S)NCc1cccc(CNC(=S)NCCCSC)c1
InChIInChI=1S/C18H30N4S4/c1-25-10-4-8-19-17(23)21-13-15-6-3-7-16(12-15)14-22-18(24)20-9-5-11-26-2/h3,6-7,12H,4-5,8-11,13-14H2,1-2H3,(H2,19,21,23)(H2,20,22,24)
InChIKeyKPMYIQHCLVWGFT-UHFFFAOYSA-N
XLogP3.12
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.73
LogP ≤ 53.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-(3,4-dimethylphenyl)-3-(3-methylsulfanylpropyl)thiourea
CID 8620147
1-(4-methylphenyl)-3-(3-methylsulfanylpropyl)thiourea
CID 2446999
1-[(3-fluorophenyl)methyl]-3-propylthiourea
CID 115579624
ethane;1-(2-hydroxyethyl)-3-[(3-methylphenyl)methyl]thiourea
CID 143711029
3-[(4-methylsulfanylbutylamino)methyl]phenol
CID 115639371
1-[2-(4-methoxyphenyl)ethyl]-3-[[3-[[2-(4-methoxyphenyl)ethylcarbamothioylamino]methyl]phenyl]methyl]thiourea
CID 16553986
1-[[3-(aminomethyl)phenyl]methyl]-3-[[4-[[[3-(aminomethyl)phenyl]methylcarbamothioylamino]methyl]phenyl]methyl]thiourea
CID 10743755
1-[(3-bromophenyl)methyl]-3-(3-ethoxypropyl)thiourea
CID 113228028
2-methyl-1-[(3-methylphenyl)methyl]-3-(4-methylsulfanylbutyl)guanidine
CID 111627178
1-benzyl-3-undecylthiourea
CID 19651318
3-[(3-methylsulfanylpropylamino)methyl]benzamide
CID 43426792
1-(4-fluoro-2-methylphenyl)-3-(3-methylsulfanylpropyl)thiourea
CID 8749554

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylsulfanylpropyl)-3-[[3-[(3-methylsulfanylpropylcarbamothioylamino)methyl]phenyl]methyl]thiourea?
The IUPAC name of 1-(3-methylsulfanylpropyl)-3-[[3-[(3-methylsulfanylpropylcarbamothioylamino)methyl]phenyl]methyl]thiourea (CID 18208247) is 1-(3-methylsulfanylpropyl)-3-[[3-[(3-methylsulfanylpropylcarbamothioylamino)methyl]phenyl]methyl]thiourea.
What is the SMILES notation for 1-(3-methylsulfanylpropyl)-3-[[3-[(3-methylsulfanylpropylcarbamothioylamino)methyl]phenyl]methyl]thiourea?
The canonical SMILES for 1-(3-methylsulfanylpropyl)-3-[[3-[(3-methylsulfanylpropylcarbamothioylamino)methyl]phenyl]methyl]thiourea is CSCCCNC(=S)NCc1cccc(CNC(=S)NCCCSC)c1.
What is the InChIKey of 1-(3-methylsulfanylpropyl)-3-[[3-[(3-methylsulfanylpropylcarbamothioylamino)methyl]phenyl]methyl]thiourea?
The InChIKey is KPMYIQHCLVWGFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4S4/c1-25-10-4-8-19-17(23)21-13-15-6-3-7-16(12-15)14-22-18(24)20-9-5-11-26-2/h3,6-7,12H,4-5,8-11,13-14H2,1-2H3,(H2,19,21,23)(H2,20,22,24).
What are the key properties of 1-(3-methylsulfanylpropyl)-3-[[3-[(3-methylsulfanylpropylcarbamothioylamino)methyl]phenyl]methyl]thiourea?
1-(3-methylsulfanylpropyl)-3-[[3-[(3-methylsulfanylpropylcarbamothioylamino)methyl]phenyl]methyl]thiourea has a molecular weight of 430.73 g/mol, XLogP of 3.12, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylsulfanylpropyl)-3-[[3-[(3-methylsulfanylpropylcarbamothioylamino)methyl]phenyl]methyl]thiourea is sourced from PubChem (CID 18208247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).