benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylcarbamothioyl]carbamate

C19H29N3O4S — CID 11234845

IUPACbenzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylcarbamothioyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCCNC(=S)NC(=O)OCc1ccccc1
InChIInChI=1S/C19H29N3O4S/c1-19(2,3)26-17(23)21-13-9-5-8-12-20-16(27)22-18(24)25-14-15-10-6-4-7-11-15/h4,6-7,10-11H,5,8-9,12-14H2,1-3H3,(H,21,23)(H2,20,22,24,27)
InChIKeyKJYKFGCRXAXSMS-UHFFFAOYSA-N
MW395.53 g/mol
LogP3.48
Rot. Bonds8

About benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylcarbamothioyl]carbamate

benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylcarbamothioyl]carbamate (PubChem CID 11234845) has the molecular formula C19H29N3O4S and a molecular weight of 395.53 g/mol. Its IUPAC name is benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylcarbamothioyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylcarbamothioyl]carbamate
PubChem CID11234845
Molecular FormulaC19H29N3O4S
Molecular Weight395.53 g/mol
Exact Mass395.19
IUPAC Namebenzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylcarbamothioyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCCNC(=S)NC(=O)OCc1ccccc1
InChIInChI=1S/C19H29N3O4S/c1-19(2,3)26-17(23)21-13-9-5-8-12-20-16(27)22-18(24)25-14-15-10-6-4-7-11-15/h4,6-7,10-11H,5,8-9,12-14H2,1-3H3,(H,21,23)(H2,20,22,24,27)
InChIKeyKJYKFGCRXAXSMS-UHFFFAOYSA-N
XLogP3.48
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
tert-butyl N-[7-(9H-fluoren-9-ylmethoxycarbonylcarbamothioylamino)heptyl]carbamate
CID 170367360
tert-butyl N-[6-(9H-fluoren-9-ylmethoxycarbonylcarbamothioylamino)hexyl]carbamate
CID 170367359
benzyl 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 70245619
tert-butyl 5-(phenylmethoxycarbonylamino)pentanoate
CID 10638439
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
tert-butyl N-[6-(benzylamino)hexyl]carbamate
CID 10913810
benzyl 2-[[2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 175039101
tert-butyl N-[7-oxo-7-(phenylmethoxyamino)heptyl]carbamate
CID 59535553
benzyl N-[3-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propyl]carbamate
CID 171775368
benzyl 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;methanesulfonic acid
CID 174885658

Frequently Asked Questions

What is the IUPAC name of benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylcarbamothioyl]carbamate?
The IUPAC name of benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylcarbamothioyl]carbamate (CID 11234845) is benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylcarbamothioyl]carbamate.
What is the SMILES notation for benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylcarbamothioyl]carbamate?
The canonical SMILES for benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylcarbamothioyl]carbamate is CC(C)(C)OC(=O)NCCCCCNC(=S)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylcarbamothioyl]carbamate?
The InChIKey is KJYKFGCRXAXSMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O4S/c1-19(2,3)26-17(23)21-13-9-5-8-12-20-16(27)22-18(24)25-14-15-10-6-4-7-11-15/h4,6-7,10-11H,5,8-9,12-14H2,1-3H3,(H,21,23)(H2,20,22,24,27).
What are the key properties of benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylcarbamothioyl]carbamate?
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylcarbamothioyl]carbamate has a molecular weight of 395.53 g/mol, XLogP of 3.48, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylcarbamothioyl]carbamate is sourced from PubChem (CID 11234845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).