benzyl N-[4-[3-(carbamothioylamino)phenyl]but-3-enyl]carbamate

C19H21N3O2S — CID 170494383

IUPACbenzyl N-[4-[3-(carbamothioylamino)phenyl]but-3-enyl]carbamate
SMILESNC(=S)Nc1cccc(C=CCCNC(=O)OCc2ccccc2)c1
InChIInChI=1S/C19H21N3O2S/c20-18(25)22-17-11-6-10-15(13-17)7-4-5-12-21-19(23)24-14-16-8-2-1-3-9-16/h1-4,6-11,13H,5,12,14H2,(H,21,23)(H3,20,22,25)
InChIKeyOIZMNVUAKWFIOB-UHFFFAOYSA-N
MW355.46 g/mol
LogP3.67
Rot. Bonds7

About benzyl N-[4-[3-(carbamothioylamino)phenyl]but-3-enyl]carbamate

benzyl N-[4-[3-(carbamothioylamino)phenyl]but-3-enyl]carbamate (PubChem CID 170494383) has the molecular formula C19H21N3O2S and a molecular weight of 355.46 g/mol. Its IUPAC name is benzyl N-[4-[3-(carbamothioylamino)phenyl]but-3-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[3-(carbamothioylamino)phenyl]but-3-enyl]carbamate
PubChem CID170494383
Molecular FormulaC19H21N3O2S
Molecular Weight355.46 g/mol
Exact Mass355.14
IUPAC Namebenzyl N-[4-[3-(carbamothioylamino)phenyl]but-3-enyl]carbamate
SMILESNC(=S)Nc1cccc(C=CCCNC(=O)OCc2ccccc2)c1
InChIInChI=1S/C19H21N3O2S/c20-18(25)22-17-11-6-10-15(13-17)7-4-5-12-21-19(23)24-14-16-8-2-1-3-9-16/h1-4,6-11,13H,5,12,14H2,(H,21,23)(H3,20,22,25)
InChIKeyOIZMNVUAKWFIOB-UHFFFAOYSA-N
XLogP3.67
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

benzyl N-[4-(3-carbamoylphenyl)but-3-enyl]carbamate
CID 170494143
3-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoic acid
CID 170493876
benzyl N-[4-(3-trimethylsilylphenyl)but-3-enyl]carbamate
CID 170494266
benzyl N-[3-[4-(carbamothioylamino)phenyl]prop-2-enyl]carbamate
CID 169471954
benzyl N-[4-[3-(2,2,2-trifluoroacetyl)phenyl]but-3-enyl]carbamate
CID 170494884
benzyl N-[4-(3-isocyanatophenyl)but-3-enyl]carbamate
CID 170494142
benzyl N-[4-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]but-3-enyl]carbamate
CID 170494966
benzyl N-[4-(3,5-dichlorophenyl)but-3-enyl]carbamate
CID 170493593
benzyl N-[4-(3-chloro-4-hydroxyphenyl)but-3-enyl]carbamate
CID 170493614
2-hydroxy-5-[4-(phenylmethoxycarbonylamino)but-1-enyl]benzoic acid
CID 170494375
benzyl N-[4-[4-[(2-chloroacetyl)amino]phenyl]but-3-enyl]carbamate
CID 170494713
benzyl N-[4-(3-piperazin-1-ylphenyl)but-3-enyl]carbamate
CID 170494832

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[3-(carbamothioylamino)phenyl]but-3-enyl]carbamate?
The IUPAC name of benzyl N-[4-[3-(carbamothioylamino)phenyl]but-3-enyl]carbamate (CID 170494383) is benzyl N-[4-[3-(carbamothioylamino)phenyl]but-3-enyl]carbamate.
What is the SMILES notation for benzyl N-[4-[3-(carbamothioylamino)phenyl]but-3-enyl]carbamate?
The canonical SMILES for benzyl N-[4-[3-(carbamothioylamino)phenyl]but-3-enyl]carbamate is NC(=S)Nc1cccc(C=CCCNC(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl N-[4-[3-(carbamothioylamino)phenyl]but-3-enyl]carbamate?
The InChIKey is OIZMNVUAKWFIOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2S/c20-18(25)22-17-11-6-10-15(13-17)7-4-5-12-21-19(23)24-14-16-8-2-1-3-9-16/h1-4,6-11,13H,5,12,14H2,(H,21,23)(H3,20,22,25).
What are the key properties of benzyl N-[4-[3-(carbamothioylamino)phenyl]but-3-enyl]carbamate?
benzyl N-[4-[3-(carbamothioylamino)phenyl]but-3-enyl]carbamate has a molecular weight of 355.46 g/mol, XLogP of 3.67, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[3-(carbamothioylamino)phenyl]but-3-enyl]carbamate is sourced from PubChem (CID 170494383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).