5-(carbamothioylamino)pentylcarbamic acid

C7H15N3O2S — CID 23442541

IUPAC5-(carbamothioylamino)pentylcarbamic acid
SMILESNC(=S)NCCCCCNC(=O)O
InChIInChI=1S/C7H15N3O2S/c8-6(13)9-4-2-1-3-5-10-7(11)12/h10H,1-5H2,(H,11,12)(H3,8,9,13)
InChIKeyBXOSQGYLEBVZSR-UHFFFAOYSA-N
MW205.28 g/mol
LogP0.26
Rot. Bonds6

About 5-(carbamothioylamino)pentylcarbamic acid

5-(carbamothioylamino)pentylcarbamic acid (PubChem CID 23442541) has the molecular formula C7H15N3O2S and a molecular weight of 205.28 g/mol. Its IUPAC name is 5-(carbamothioylamino)pentylcarbamic acid.

Molecular Properties

Compound Name5-(carbamothioylamino)pentylcarbamic acid
PubChem CID23442541
Molecular FormulaC7H15N3O2S
Molecular Weight205.28 g/mol
Exact Mass205.09
IUPAC Name5-(carbamothioylamino)pentylcarbamic acid
SMILESNC(=S)NCCCCCNC(=O)O
InChIInChI=1S/C7H15N3O2S/c8-6(13)9-4-2-1-3-5-10-7(11)12/h10H,1-5H2,(H,11,12)(H3,8,9,13)
InChIKeyBXOSQGYLEBVZSR-UHFFFAOYSA-N
XLogP0.26
TPSA87.38 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.28
LogP ≤ 50.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-(carbamothioylamino)pentylcarbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

12-hydroxydodecylthiourea
CID 121377187
2-(2-carbamothioylhydrazinyl)ethylcarbamic acid
CID 174207465
3-aminopropylcarbamic acid
CID 3023499
pentylthiourea;hydrochloride
CID 87769181
CID 162306513
CID 162306513
3-hydrazinylpropylcarbamic acid
CID 118306542
5-acetyloxypentylcarbamic acid
CID 151401165
4-methylsulfinylbutylthiourea
CID 72679285
6-(2-hydroxyethylamino)hexylcarbamic acid
CID 18423740
methyl (2S)-2-amino-6-(carbamothioylamino)hexanoate
CID 10420982
3-[3-(carbamothioylamino)propoxy]propylthiourea
CID 88722493
oct-7-ynylcarbamic acid
CID 174966346

Frequently Asked Questions

What is the IUPAC name of 5-(carbamothioylamino)pentylcarbamic acid?
The IUPAC name of 5-(carbamothioylamino)pentylcarbamic acid (CID 23442541) is 5-(carbamothioylamino)pentylcarbamic acid.
What is the SMILES notation for 5-(carbamothioylamino)pentylcarbamic acid?
The canonical SMILES for 5-(carbamothioylamino)pentylcarbamic acid is NC(=S)NCCCCCNC(=O)O.
What is the InChIKey of 5-(carbamothioylamino)pentylcarbamic acid?
The InChIKey is BXOSQGYLEBVZSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15N3O2S/c8-6(13)9-4-2-1-3-5-10-7(11)12/h10H,1-5H2,(H,11,12)(H3,8,9,13).
What are the key properties of 5-(carbamothioylamino)pentylcarbamic acid?
5-(carbamothioylamino)pentylcarbamic acid has a molecular weight of 205.28 g/mol, XLogP of 0.26, 6 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(carbamothioylamino)pentylcarbamic acid is sourced from PubChem (CID 23442541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).