3-[3-(carbamothioylamino)propoxy]propylthiourea

C8H18N4OS2 — CID 88722493

IUPAC3-[3-(carbamothioylamino)propoxy]propylthiourea
SMILESNC(=S)NCCCOCCCNC(N)=S
InChIInChI=1S/C8H18N4OS2/c9-7(14)11-3-1-5-13-6-2-4-12-8(10)15/h1-6H2,(H3,9,11,14)(H3,10,12,15)
InChIKeyTVRCXZNRCZRNRR-UHFFFAOYSA-N
MW250.39 g/mol
LogP-0.55
Rot. Bonds8

About 3-[3-(carbamothioylamino)propoxy]propylthiourea

3-[3-(carbamothioylamino)propoxy]propylthiourea (PubChem CID 88722493) has the molecular formula C8H18N4OS2 and a molecular weight of 250.39 g/mol. Its IUPAC name is 3-[3-(carbamothioylamino)propoxy]propylthiourea.

Molecular Properties

Compound Name3-[3-(carbamothioylamino)propoxy]propylthiourea
PubChem CID88722493
Molecular FormulaC8H18N4OS2
Molecular Weight250.39 g/mol
Exact Mass250.09
IUPAC Name3-[3-(carbamothioylamino)propoxy]propylthiourea
SMILESNC(=S)NCCCOCCCNC(N)=S
InChIInChI=1S/C8H18N4OS2/c9-7(14)11-3-1-5-13-6-2-4-12-8(10)15/h1-6H2,(H3,9,11,14)(H3,10,12,15)
InChIKeyTVRCXZNRCZRNRR-UHFFFAOYSA-N
XLogP-0.55
TPSA85.33 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.39
LogP ≤ 5-0.55
H-Bond Donors ≤ 54
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

2-[2-(carbamothioylamino)ethoxy]ethylthiourea
CID 56622418
3-[tert-butyl(dimethyl)silyl]oxypropylthiourea
CID 155592862
12-hydroxydodecylthiourea
CID 121377187
pentylthiourea;hydrochloride
CID 87769181
3-butoxypropylurea
CID 115575573
5-(carbamothioylamino)pentylcarbamic acid
CID 23442541
2-chloroethylthiourea
CID 54089131
1-[3-(2-hydroxyethoxy)propyl]-2-methylguanidine
CID 103975187
1-(3-butoxypropyl)-2-methylguanidine
CID 23103881
3-[3-(ethylamino)propoxy]propylurea
CID 22381168
2-(3-ethoxypropylcarbamothioylamino)ethyl carbamate
CID 116509852
1-carbamothioyl-N-(3-propoxypropyl)cyclopropane-1-carboxamide
CID 82940735

Frequently Asked Questions

What is the IUPAC name of 3-[3-(carbamothioylamino)propoxy]propylthiourea?
The IUPAC name of 3-[3-(carbamothioylamino)propoxy]propylthiourea (CID 88722493) is 3-[3-(carbamothioylamino)propoxy]propylthiourea.
What is the SMILES notation for 3-[3-(carbamothioylamino)propoxy]propylthiourea?
The canonical SMILES for 3-[3-(carbamothioylamino)propoxy]propylthiourea is NC(=S)NCCCOCCCNC(N)=S.
What is the InChIKey of 3-[3-(carbamothioylamino)propoxy]propylthiourea?
The InChIKey is TVRCXZNRCZRNRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N4OS2/c9-7(14)11-3-1-5-13-6-2-4-12-8(10)15/h1-6H2,(H3,9,11,14)(H3,10,12,15).
What are the key properties of 3-[3-(carbamothioylamino)propoxy]propylthiourea?
3-[3-(carbamothioylamino)propoxy]propylthiourea has a molecular weight of 250.39 g/mol, XLogP of -0.55, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(carbamothioylamino)propoxy]propylthiourea is sourced from PubChem (CID 88722493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).