2-[(4-methoxyphenyl)methylcarbamothioylamino]ethyl-di(propan-2-yl)azanium

C17H30N3OS+ — CID 8743080

IUPAC2-[(4-methoxyphenyl)methylcarbamothioylamino]ethyl-di(propan-2-yl)azanium
SMILESCOc1ccc(CNC(=S)NCC[NH+](C(C)C)C(C)C)cc1
InChIInChI=1S/C17H29N3OS/c1-13(2)20(14(3)4)11-10-18-17(22)19-12-15-6-8-16(21-5)9-7-15/h6-9,13-14H,10-12H2,1-5H3,(H2,18,19,22)/p+1
InChIKeyGCSSZAQQECFARS-UHFFFAOYSA-O
MW324.51 g/mol
LogP1.36
Rot. Bonds8

About 2-[(4-methoxyphenyl)methylcarbamothioylamino]ethyl-di(propan-2-yl)azanium

2-[(4-methoxyphenyl)methylcarbamothioylamino]ethyl-di(propan-2-yl)azanium (PubChem CID 8743080) has the molecular formula C17H30N3OS+ and a molecular weight of 324.51 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methylcarbamothioylamino]ethyl-di(propan-2-yl)azanium.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methylcarbamothioylamino]ethyl-di(propan-2-yl)azanium
PubChem CID8743080
Molecular FormulaC17H30N3OS+
Molecular Weight324.51 g/mol
Exact Mass324.21
IUPAC Name2-[(4-methoxyphenyl)methylcarbamothioylamino]ethyl-di(propan-2-yl)azanium
SMILESCOc1ccc(CNC(=S)NCC[NH+](C(C)C)C(C)C)cc1
InChIInChI=1S/C17H29N3OS/c1-13(2)20(14(3)4)11-10-18-17(22)19-12-15-6-8-16(21-5)9-7-15/h6-9,13-14H,10-12H2,1-5H3,(H2,18,19,22)/p+1
InChIKeyGCSSZAQQECFARS-UHFFFAOYSA-O
XLogP1.36
TPSA37.73 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.51
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[di(propan-2-yl)amino]ethyl]-3-[(4-methoxyphenyl)methyl]thiourea
CID 8743081
1-(2-cyanoethyl)-3-[(4-methoxyphenyl)methyl]thiourea
CID 8678641
1-(2-methoxyethyl)-3-[(4-methoxyphenyl)methylcarbamothioylamino]thiourea
CID 8654299
1-[(4-methoxyphenyl)methyl]-3-(2-methylprop-2-enyl)thiourea
CID 3452580
1-[2-(4-methoxyphenyl)ethyl]-3-[[3-[[2-(4-methoxyphenyl)ethylcarbamothioylamino]methyl]phenyl]methyl]thiourea
CID 16553986
1-[(4-methoxyphenyl)methyl]-3-(4-propan-2-ylphenyl)thiourea
CID 972265
1-[(4-methoxyphenyl)methyl]-3-[[4-(phenylmethoxymethyl)phenyl]methyl]thiourea
CID 43077065
1-[(4-methoxyphenyl)methyl]-3-(6-methylheptan-2-yl)thiourea
CID 3838733
1-anilino-3-[(4-methoxyphenyl)methyl]thiourea
CID 4850556
1-benzhydryl-3-[(4-methoxyphenyl)methyl]thiourea
CID 8618623
1-[(4-methoxyphenyl)methyl]-3-[(1S)-1-thiophen-2-ylethyl]thiourea
CID 8725605
1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-[(4-methoxyphenyl)methyl]thiourea
CID 9096178

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methylcarbamothioylamino]ethyl-di(propan-2-yl)azanium?
The IUPAC name of 2-[(4-methoxyphenyl)methylcarbamothioylamino]ethyl-di(propan-2-yl)azanium (CID 8743080) is 2-[(4-methoxyphenyl)methylcarbamothioylamino]ethyl-di(propan-2-yl)azanium.
What is the SMILES notation for 2-[(4-methoxyphenyl)methylcarbamothioylamino]ethyl-di(propan-2-yl)azanium?
The canonical SMILES for 2-[(4-methoxyphenyl)methylcarbamothioylamino]ethyl-di(propan-2-yl)azanium is COc1ccc(CNC(=S)NCC[NH+](C(C)C)C(C)C)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methylcarbamothioylamino]ethyl-di(propan-2-yl)azanium?
The InChIKey is GCSSZAQQECFARS-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H29N3OS/c1-13(2)20(14(3)4)11-10-18-17(22)19-12-15-6-8-16(21-5)9-7-15/h6-9,13-14H,10-12H2,1-5H3,(H2,18,19,22)/p+1.
What are the key properties of 2-[(4-methoxyphenyl)methylcarbamothioylamino]ethyl-di(propan-2-yl)azanium?
2-[(4-methoxyphenyl)methylcarbamothioylamino]ethyl-di(propan-2-yl)azanium has a molecular weight of 324.51 g/mol, XLogP of 1.36, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methylcarbamothioylamino]ethyl-di(propan-2-yl)azanium is sourced from PubChem (CID 8743080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).