tert-butyl N-[2-[5-(carbamothioylamino)-2-methoxyphenyl]propan-2-yl]carbamate

C16H25N3O3S — CID 22981082

IUPACtert-butyl N-[2-[5-(carbamothioylamino)-2-methoxyphenyl]propan-2-yl]carbamate
SMILESCOc1ccc(NC(N)=S)cc1C(C)(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H25N3O3S/c1-15(2,3)22-14(20)19-16(4,5)11-9-10(18-13(17)23)7-8-12(11)21-6/h7-9H,1-6H3,(H,19,20)(H3,17,18,23)
InChIKeyWQIISHLEMYNCKS-UHFFFAOYSA-N
MW339.46 g/mol
LogP3.11
Rot. Bonds4

About tert-butyl N-[2-[5-(carbamothioylamino)-2-methoxyphenyl]propan-2-yl]carbamate

tert-butyl N-[2-[5-(carbamothioylamino)-2-methoxyphenyl]propan-2-yl]carbamate (PubChem CID 22981082) has the molecular formula C16H25N3O3S and a molecular weight of 339.46 g/mol. Its IUPAC name is tert-butyl N-[2-[5-(carbamothioylamino)-2-methoxyphenyl]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[5-(carbamothioylamino)-2-methoxyphenyl]propan-2-yl]carbamate
PubChem CID22981082
Molecular FormulaC16H25N3O3S
Molecular Weight339.46 g/mol
Exact Mass339.16
IUPAC Nametert-butyl N-[2-[5-(carbamothioylamino)-2-methoxyphenyl]propan-2-yl]carbamate
SMILESCOc1ccc(NC(N)=S)cc1C(C)(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H25N3O3S/c1-15(2,3)22-14(20)19-16(4,5)11-9-10(18-13(17)23)7-8-12(11)21-6/h7-9H,1-6H3,(H,19,20)(H3,17,18,23)
InChIKeyWQIISHLEMYNCKS-UHFFFAOYSA-N
XLogP3.11
TPSA85.61 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-(5-amino-2-methoxyphenyl)propan-2-yl]carbamate
CID 22981126
tert-butyl N-(3-fluoro-4-methoxyphenyl)carbamate
CID 65143046
methyl 2-[4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]anilino]propanoate
CID 103711004
tert-butyl N-[5-[(3-aminocyclobutyl)amino]-2-methoxyphenyl]carbamate
CID 107239640
methyl 2-[4-(carbamothioylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 22980974
(3-methoxy-4-sulfamoylphenyl)thiourea
CID 169359137
N-[4-(carbamothioylamino)-2-methoxyphenyl]-2-methylpropanamide
CID 50882114
tert-butyl N-[4-(hydroxymethyl)-3-methoxyphenyl]carbamate
CID 117236522
tert-butyl N-[3-[4-(carbamothioylamino)phenyl]prop-2-enyl]carbamate
CID 169467841
(4-hydroxy-3-methoxyphenyl)thiourea
CID 57183601
tert-butyl N-[3-[[amino-(3,4-dimethoxyanilino)methylidene]amino]propyl]carbamate;hydroiodide
CID 111044711
(3,4-dimethoxyphenyl)urea
CID 21197430

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[5-(carbamothioylamino)-2-methoxyphenyl]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[2-[5-(carbamothioylamino)-2-methoxyphenyl]propan-2-yl]carbamate (CID 22981082) is tert-butyl N-[2-[5-(carbamothioylamino)-2-methoxyphenyl]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[5-(carbamothioylamino)-2-methoxyphenyl]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-[5-(carbamothioylamino)-2-methoxyphenyl]propan-2-yl]carbamate is COc1ccc(NC(N)=S)cc1C(C)(C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[5-(carbamothioylamino)-2-methoxyphenyl]propan-2-yl]carbamate?
The InChIKey is WQIISHLEMYNCKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3S/c1-15(2,3)22-14(20)19-16(4,5)11-9-10(18-13(17)23)7-8-12(11)21-6/h7-9H,1-6H3,(H,19,20)(H3,17,18,23).
What are the key properties of tert-butyl N-[2-[5-(carbamothioylamino)-2-methoxyphenyl]propan-2-yl]carbamate?
tert-butyl N-[2-[5-(carbamothioylamino)-2-methoxyphenyl]propan-2-yl]carbamate has a molecular weight of 339.46 g/mol, XLogP of 3.11, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[5-(carbamothioylamino)-2-methoxyphenyl]propan-2-yl]carbamate is sourced from PubChem (CID 22981082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).